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PUBCHEM-ZINC00005609

 MMsINC code: MMs02626099
Type: Neutral
Formula: C7H9N3O3
SMILES:   O1c2nc([N+](=O)[O-])cn2CC1CC
InChI:   InChI=1/C7H9N3O3/c1-2-5-3-9-4-6(10(11)12)8-7(9)13-5/h4-5H,2-3H2,1H3/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=66.7987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.167 g/mol  logS: -2.31454  SlogP: 1.2287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423333  Sterimol/B1: 2.83741  Sterimol/B2: 2.89639  Sterimol/B3: 2.96803
  Sterimol/B4: 4.36743  Sterimol/L: 12.9685 
 
 Surface and Volume Properties
  Accessible surface: 367.95  Positive charged surface: 209.509  Negative charged surface: 158.441  Volume: 158.125
  Hydrophobic surface: 172.982  Hydrophilic surface: 194.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.