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ENAMINE-ZINC05004321

 MMsINC code: MMs01574021
Type: Neutral
Formula: C13H9N2O3-
SMILES:   O=[N+]([O-])c1cc(\C=N\c2ccccc2)c([O-])cc1
InChI:   InChI=1/C13H10N2O3/c16-13-7-6-12(15(17)18)8-10(13)9-14-11-4-2-1-3-5-11/h1-9,16H/p-1/b14-9+

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Potential Energy
Epot(MMFF94)=54.6615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.226 g/mol  logS: -3.99835  SlogP: 3.4892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724657  Sterimol/B1: 3.63485  Sterimol/B2: 3.63524  Sterimol/B3: 4.78364
  Sterimol/B4: 5.18821  Sterimol/L: 14.6874 
 
 Surface and Volume Properties
  Accessible surface: 459.682  Positive charged surface: 193.845  Negative charged surface: 265.838  Volume: 220.75
  Hydrophobic surface: 330.693  Hydrophilic surface: 128.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  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


MMs01574022
ENAMINE-ZINC05004321