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PUBCHEM-ZINC05589049

 MMsINC code: MMs03315274
Type: Neutral
Formula: C14H13N3O
SMILES:   Oc1cc(ccc1)CNc1cc2c([nH]nc2)cc1
InChI:   InChI=1/C14H13N3O/c18-13-3-1-2-10(6-13)8-15-12-4-5-14-11(7-12)9-16-17-14/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)=60.3245 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: 0.0760532  Sterimol/B1: 2.45203  Sterimol/B2: 3.64886  Sterimol/B3: 4.52122
  Sterimol/B4: 5.14394  Sterimol/L: 15.2445 
 
 Surface and Volume Properties
  Accessible surface: 472.997  Positive charged surface: 293.76  Negative charged surface: 173.751  Volume: 231.25
  Hydrophobic surface: 342.266  Hydrophilic surface: 130.731
 
 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.