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NCID-ZINC04416366

 MMsINC code: MMs02386177
Type: Ionized
Formula: C14H11N2O2-
SMILES:   O=C([O-])c1ccccc1N\N=C\c1ccccc1
InChI:   InChI=1/C14H12N2O2/c17-14(18)12-8-4-5-9-13(12)16-15-10-11-6-2-1-3-7-11/h1-10,16H,(H,17,18)/p-1/b15-10+

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Potential Energy
Epot(MMFF94)=51.0492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.254 g/mol  logS: -3.23676  SlogP: 1.4961  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.36601e-09  Sterimol/B1: 2.09733  Sterimol/B2: 2.0975  Sterimol/B3: 4.00865
  Sterimol/B4: 5.34575  Sterimol/L: 14.9201 
 
 Surface and Volume Properties
  Accessible surface: 464.365  Positive charged surface: 235.432  Negative charged surface: 228.933  Volume: 230.125
  Hydrophobic surface: 356.717  Hydrophilic surface: 107.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02386176
NCID-ZINC04416366