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NCID-ZINC05734637

 MMsINC code: MMs02492605
Type: Neutral
Formula: C13H10N4O4
SMILES:   O=[N+]([O-])c1ccccc1\C=N/Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H10N4O4/c18-16(19)12-7-5-11(6-8-12)15-14-9-10-3-1-2-4-13(10)17(20)21/h1-9,15H/b14-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.098 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: 0.0244819  Sterimol/B1: 2.13512  Sterimol/B2: 2.42766  Sterimol/B3: 3.66333
  Sterimol/B4: 6.53525  Sterimol/L: 15.6268 
 
 Surface and Volume Properties
  Accessible surface: 485.448  Positive charged surface: 202.066  Negative charged surface: 283.382  Volume: 242.875
  Hydrophobic surface: 297.883  Hydrophilic surface: 187.565
 
 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.