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ENAMINE-ZINC03201622

 MMsINC code: MMs01304526
Type: Neutral
Formula: C16H9N2O3-
SMILES:   O=C1N=C2N(Cc3c2cccc3)c2c1ccc(c2)C(=O)[O-]
InChI:   InChI=1/C16H10N2O3/c19-15-12-6-5-9(16(20)21)7-13(12)18-8-10-3-1-2-4-11(10)14(18)17-15/h1-7H,8H2,(H,20,21)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.259 g/mol  logS: -4.20561  SlogP: 1.2371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0049569  Sterimol/B1: 2.38733  Sterimol/B2: 2.39076  Sterimol/B3: 3.95473
  Sterimol/B4: 6.32872  Sterimol/L: 14.7171 
 
 Surface and Volume Properties
  Accessible surface: 465.283  Positive charged surface: 226.004  Negative charged surface: 239.279  Volume: 246.625
  Hydrophobic surface: 301.35  Hydrophilic surface: 163.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01304527
ENAMINE-ZINC03201622