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PUBCHEM-ZINC00351500

 MMsINC code: MMs02661204
Type: Ionized
Formula: C18H13N2O2-
SMILES:   O=C([O-])c1ccc(cc1)C1Nc2c3c(ccc2)cccc3N1
InChI:   InChI=1/C18H14N2O2/c21-18(22)13-9-7-12(8-10-13)17-19-14-5-1-3-11-4-2-6-15(20-17)16(11)14/h1-10,17,19-20H,(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.314 g/mol  logS: -4.883  SlogP: 2.835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878276  Sterimol/B1: 2.43082  Sterimol/B2: 3.80003  Sterimol/B3: 4.20024
  Sterimol/B4: 7.28445  Sterimol/L: 15.5223 
 
 Surface and Volume Properties
  Accessible surface: 504.359  Positive charged surface: 261.749  Negative charged surface: 234.06  Volume: 276
  Hydrophobic surface: 383.296  Hydrophilic surface: 121.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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:


MMs02661203
PUBCHEM-ZINC00351500