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ASINEX-ZINC04999674

 MMsINC code: MMs00428628
Type: Tautomer
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)=114.17 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: 0.117163  Sterimol/B1: 2.16195  Sterimol/B2: 6.10191  Sterimol/B3: 6.15343
  Sterimol/B4: 8.64026  Sterimol/L: 15.2758 
 
 Surface and Volume Properties
  Accessible surface: 652.356  Positive charged surface: 392.074  Negative charged surface: 260.281  Volume: 365.625
  Hydrophobic surface: 548.474  Hydrophilic surface: 103.882
 
 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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Parent related molecule:


MMs00428627
ASINEX-ZINC04999674