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PUBCHEM-ZINC01597113

 MMsINC code: MMs02815816
Type: Neutral
Formula: C11H10N4O3
SMILES:   O=C(NCc1ccccc1)c1[nH]cnc1[N+](=O)[O-]
InChI:   InChI=1/C11H10N4O3/c16-11(9-10(15(17)18)14-7-13-9)12-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,16)(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.226 g/mol  logS: -3.15754  SlogP: 1.5143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812217  Sterimol/B1: 3.61709  Sterimol/B2: 3.61975  Sterimol/B3: 4.08937
  Sterimol/B4: 4.74569  Sterimol/L: 14.685 
 
 Surface and Volume Properties
  Accessible surface: 452.741  Positive charged surface: 249.323  Negative charged surface: 203.417  Volume: 214.375
  Hydrophobic surface: 279.183  Hydrophilic surface: 173.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.