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PUBCHEM-ZINC00005389

 MMsINC code: MMs02626061
Type: Ionized
Formula: C13H11N2O2-
SMILES:   O=C([O-])\C=C\c1ccc(cc1)Cn1ccnc1
InChI:   InChI=1/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/p-1/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.243 g/mol  logS: -2.38668  SlogP: 0.9609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855993  Sterimol/B1: 2.58778  Sterimol/B2: 2.91396  Sterimol/B3: 4.50483
  Sterimol/B4: 4.86911  Sterimol/L: 14.8278 
 
 Surface and Volume Properties
  Accessible surface: 454.644  Positive charged surface: 262.615  Negative charged surface: 192.029  Volume: 222
  Hydrophobic surface: 294.777  Hydrophilic surface: 159.867
 
 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:


MMs02626060
PUBCHEM-ZINC00005389