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ENAMINE-ZINC05753916

 MMsINC code: MMs01637624
Type: Neutral
Formula: C13H10N4O4
SMILES:   O=[N+]([O-])c1cc(ccc1)\C=N\Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H10N4O4/c18-16(19)12-5-1-3-10(7-12)9-14-15-11-4-2-6-13(8-11)17(20)21/h1-9,15H/b14-9+

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Potential Energy
Epot(MMFF94)=92.1235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.247 g/mol  logS: -4.58737  SlogP: 2.949  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.56007e-07  Sterimol/B1: 2.09773  Sterimol/B2: 2.10169  Sterimol/B3: 2.56466
  Sterimol/B4: 5.86931  Sterimol/L: 17.9189 
 
 Surface and Volume Properties
  Accessible surface: 503.504  Positive charged surface: 203.995  Negative charged surface: 299.509  Volume: 245.5
  Hydrophobic surface: 295.319  Hydrophilic surface: 208.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  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: no related molecules available.