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NCID-ZINC00404534

 MMsINC code: MMs02216694
Type: Neutral
Formula: C11H10N2O
SMILES:   Oc1cc2CCc3c([nH]nc3)-c2cc1
InChI:   InChI=1/C11H10N2O/c14-9-3-4-10-7(5-9)1-2-8-6-12-13-11(8)10/h3-6,14H,1-2H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.214 g/mol  logS: -2.3865  SlogP: 1.88084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395897  Sterimol/B1: 2.90854  Sterimol/B2: 2.93675  Sterimol/B3: 2.95811
  Sterimol/B4: 5.54121  Sterimol/L: 11.82 
 
 Surface and Volume Properties
  Accessible surface: 369.152  Positive charged surface: 251.634  Negative charged surface: 117.518  Volume: 176.375
  Hydrophobic surface: 254.672  Hydrophilic surface: 114.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.