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ASINEX-ZINC04736930

 MMsINC code: MMs00368555
Type: Neutral
Formula: C20H20FN3O2
SMILES:   Fc1ccc(N2N=C(C(/C(=N/CCCO)/C)C2=O)c2ccccc2)cc1
InChI:   InChI=1/C20H20FN3O2/c1-14(22-12-5-13-25)18-19(15-6-3-2-4-7-15)23-24(20(18)26)17-10-8-16(21)9-11-17/h2-4,6-11,18,25H,5,12-13H2,1H3/b22-14+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.397 g/mol  logS: -4.41993  SlogP: 3.0361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197927  Sterimol/B1: 2.80281  Sterimol/B2: 5.59622  Sterimol/B3: 6.2306
  Sterimol/B4: 6.73106  Sterimol/L: 14.4688 
 
 Surface and Volume Properties
  Accessible surface: 615.215  Positive charged surface: 372.427  Negative charged surface: 242.788  Volume: 337.125
  Hydrophobic surface: 518.805  Hydrophilic surface: 96.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00368556
ASINEX-ZINC04736930