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PUBCHEM-ZINC06116845

 MMsINC code: MMs03545828
Type: Neutral
Formula: C15H12N2O2
SMILES:   OC(=O)Cc1c2c(n(nc2)-c2ccccc2)ccc1
InChI:   InChI=1/C15H12N2O2/c18-15(19)9-11-5-4-8-14-13(11)10-16-17(14)12-6-2-1-3-7-12/h1-8,10H,9H2,(H,18,19)

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Potential Energy
Epot(MMFF94)=73.8753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.273 g/mol  logS: -3.41634  SlogP: 2.65257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421501  Sterimol/B1: 3.1332  Sterimol/B2: 3.15423  Sterimol/B3: 3.80009
  Sterimol/B4: 5.07741  Sterimol/L: 14.8471 
 
 Surface and Volume Properties
  Accessible surface: 464.164  Positive charged surface: 257.749  Negative charged surface: 203.161  Volume: 239.125
  Hydrophobic surface: 360.067  Hydrophilic surface: 104.097
 
 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


MMs03545829
PUBCHEM-ZINC06116845