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CHEMBRIDGE-ZINC04974085

 MMsINC code: MMs00816267
Type: Neutral
Formula: C7H6N4O3
SMILES:   o1nc2c(n1)ccc(NC)c2[N+](=O)[O-]
InChI:   InChI=1/C7H6N4O3/c1-8-5-3-2-4-6(10-14-9-4)7(5)11(12)13/h2-3,8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.15 g/mol  logS: -2.42622  SlogP: 1.1727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399669  Sterimol/B1: 2.85901  Sterimol/B2: 2.87072  Sterimol/B3: 4.08703
  Sterimol/B4: 5.16499  Sterimol/L: 10.9693 
 
 Surface and Volume Properties
  Accessible surface: 350.631  Positive charged surface: 180.856  Negative charged surface: 169.775  Volume: 155.625
  Hydrophobic surface: 158.432  Hydrophilic surface: 192.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.