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CHEMBLOCK-ZINC01429362

 MMsINC code: MMs00522857
Type: Neutral
Formula: C14H13N3O
SMILES:   Oc1ccccc1CNc1cc2c([nH]nc2)cc1
InChI:   InChI=1/C14H13N3O/c18-14-4-2-1-3-10(14)8-15-12-5-6-13-11(7-12)9-16-17-13/h1-7,9,15,18H,8H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.278 g/mol  logS: -2.87001  SlogP: 3.147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742288  Sterimol/B1: 2.35999  Sterimol/B2: 3.43739  Sterimol/B3: 4.53817
  Sterimol/B4: 5.11463  Sterimol/L: 15.258 
 
 Surface and Volume Properties
  Accessible surface: 469.964  Positive charged surface: 286.9  Negative charged surface: 177.408  Volume: 234
  Hydrophobic surface: 352.412  Hydrophilic surface: 117.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: no related molecules available.