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COMGENEX-ZINC04038291

 MMsINC code: MMs01128996
Type: Neutral
Formula: C13H14N2O2
SMILES:   OC(=O)c1c(n(nc1C)-c1ccc(cc1)C)C
InChI:   InChI=1/C13H14N2O2/c1-8-4-6-11(7-5-8)15-10(3)12(13(16)17)9(2)14-15/h4-7H,1-3H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -2.60889  SlogP: 2.49576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429303  Sterimol/B1: 2.9671  Sterimol/B2: 2.99913  Sterimol/B3: 4.18759
  Sterimol/B4: 4.55543  Sterimol/L: 13.7247 
 
 Surface and Volume Properties
  Accessible surface: 463.813  Positive charged surface: 254.762  Negative charged surface: 209.051  Volume: 225.125
  Hydrophobic surface: 357.368  Hydrophilic surface: 106.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01128997
COMGENEX-ZINC04038291