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CHEMDIV-ZINC06748943

 MMsINC code: MMs01011332
Type: Neutral
Formula: C20H15N3O2
SMILES:   OC(=O)c1c2c(nc(c1)-c1ccc(cc1)C)n[nH]c2-c1ccccc1
InChI:   InChI=1/C20H15N3O2/c1-12-7-9-13(10-8-12)16-11-15(20(24)25)17-18(22-23-19(17)21-16)14-5-3-2-4-6-14/h2-11H,1H3,(H,24,25)(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.359 g/mol  logS: -6.8802  SlogP: 4.29852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200374  Sterimol/B1: 2.90544  Sterimol/B2: 3.16529  Sterimol/B3: 4.6064
  Sterimol/B4: 5.25971  Sterimol/L: 17.7849 
 
 Surface and Volume Properties
  Accessible surface: 557.727  Positive charged surface: 310.206  Negative charged surface: 237.613  Volume: 312.25
  Hydrophobic surface: 401.998  Hydrophilic surface: 155.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01011333
CHEMDIV-ZINC06748943