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ASINEX-ZINC04999674

 MMsINC code: MMs00428627
Type: Neutral
Formula: C22H20FN5O
SMILES:   Fc1ccc(N2N=C(C(/C(=N/CCc3nc[nH]c3)/C)C2=O)c2ccccc2)cc1
InChI:   InChI=1/C22H20FN5O/c1-15(25-12-11-18-13-24-14-26-18)20-21(16-5-3-2-4-6-16)27-28(22(20)29)19-9-7-17(23)8-10-19/h2-10,13-14,20H,11-12H2,1H3,(H,24,26)/b25-15+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.434 g/mol  logS: -5.00721  SlogP: 3.61947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175771  Sterimol/B1: 2.63115  Sterimol/B2: 5.82332  Sterimol/B3: 6.27941
  Sterimol/B4: 7.21944  Sterimol/L: 16.0058 
 
 Surface and Volume Properties
  Accessible surface: 661.796  Positive charged surface: 406.314  Negative charged surface: 255.482  Volume: 366.25
  Hydrophobic surface: 552.491  Hydrophilic surface: 109.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00428629
ASINEX-ZINC04999674


MMs00428630
ASINEX-ZINC04999674


MMs00428628
ASINEX-ZINC04999674