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PUBCHEM-ZINC03748260

 MMsINC code: MMs03068770
Type: Ionized
Formula: C16H11N2O2-
SMILES:   O=C([O-])c1[nH]nc(c1)-c1c2c3c(CCc3ccc2)cc1
InChI:   InChI=1/C16H12N2O2/c19-16(20)14-8-13(17-18-14)11-7-6-10-5-4-9-2-1-3-12(11)15(9)10/h1-3,6-8H,4-5H2,(H,17,18)(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.276 g/mol  logS: -5.32255  SlogP: 1.69194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032245  Sterimol/B1: 2.5613  Sterimol/B2: 2.86411  Sterimol/B3: 3.18174
  Sterimol/B4: 7.52306  Sterimol/L: 14.4616 
 
 Surface and Volume Properties
  Accessible surface: 466.734  Positive charged surface: 243.889  Negative charged surface: 212.463  Volume: 243.5
  Hydrophobic surface: 320.537  Hydrophilic surface: 146.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03068769
PUBCHEM-ZINC03748260