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NCID-ZINC04887283

 MMsINC code: MMs02412660
Type: Neutral
Formula: C13H10N4O4
SMILES:   O=[N+]([O-])c1ccc(cc1)\C=N/Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H10N4O4/c18-16(19)12-5-1-10(2-6-12)9-14-15-11-3-7-13(8-4-11)17(20)21/h1-9,15H/b14-9-

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Potential Energy
Epot(MMFF94)=125.613 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: 0.0195119  Sterimol/B1: 2.1777  Sterimol/B2: 3.23706  Sterimol/B3: 4.72595
  Sterimol/B4: 4.8684  Sterimol/L: 16.6012 
 
 Surface and Volume Properties
  Accessible surface: 495.141  Positive charged surface: 202.9  Negative charged surface: 292.241  Volume: 242.625
  Hydrophobic surface: 290.256  Hydrophilic surface: 204.885
 
 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.