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NCID-ZINC04404118

 MMsINC code: MMs02385048
Type: Neutral
Formula: C13H10N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N\N=C/c1ccccc1
InChI:   InChI=1/C13H10N4O4/c18-16(19)11-6-7-12(13(8-11)17(20)21)15-14-9-10-4-2-1-3-5-10/h1-9,15H/b14-9-

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Potential Energy
Epot(MMFF94)=122.865 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: 0.0254151  Sterimol/B1: 2.43833  Sterimol/B2: 3.34385  Sterimol/B3: 3.64869
  Sterimol/B4: 5.77367  Sterimol/L: 15.5188 
 
 Surface and Volume Properties
  Accessible surface: 474.986  Positive charged surface: 207.829  Negative charged surface: 267.157  Volume: 243.375
  Hydrophobic surface: 298.068  Hydrophilic surface: 176.918
 
 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.