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PUBCHEM-ZINC06116845

 MMsINC code: MMs03545829
Type: Ionized
Formula: C15H11N2O2-
SMILES:   O=C([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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.265 g/mol  logS: -3.67679  SlogP: 1.31787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270663  Sterimol/B1: 2.87942  Sterimol/B2: 3.13054  Sterimol/B3: 4.18096
  Sterimol/B4: 4.8733  Sterimol/L: 14.6714 
 
 Surface and Volume Properties
  Accessible surface: 458.518  Positive charged surface: 220.331  Negative charged surface: 233.029  Volume: 240
  Hydrophobic surface: 362.855  Hydrophilic surface: 95.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03545828
PUBCHEM-ZINC06116845