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PUBCHEM-ZINC05386392

 MMsINC code: MMs03254979
Type: Neutral
Formula: C7H7N5O3
SMILES:   Oc1n[nH]c2c1c(NN)ccc2[N+](=O)[O-]
InChI:   InChI=1/C7H7N5O3/c8-9-3-1-2-4(12(14)15)6-5(3)7(13)11-10-6/h1-2,9H,8H2,(H2,10,11,13)

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Potential Energy
Epot(MMFF94)=66.6526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.165 g/mol  logS: -2.10795  SlogP: 0.4623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00968406  Sterimol/B1: 2.099  Sterimol/B2: 2.32719  Sterimol/B3: 2.64685
  Sterimol/B4: 6.35777  Sterimol/L: 11.2718 
 
 Surface and Volume Properties
  Accessible surface: 362.682  Positive charged surface: 182.264  Negative charged surface: 174.575  Volume: 163.25
  Hydrophobic surface: 92.4381  Hydrophilic surface: 270.2439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs03254980
PUBCHEM-ZINC05386392