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PUBCHEM-ZINC05386898

 MMsINC code: MMs03255153
Type: Neutral
Formula: C7H9N3O3
SMILES:   O1CC1Cn1cc([N+](=O)[O-])nc1C
InChI:   InChI=1/C7H9N3O3/c1-5-8-7(10(11)12)3-9(5)2-6-4-13-6/h3,6H,2,4H2,1H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=51.9951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.167 g/mol  logS: -1.26837  SlogP: 0.76492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0882305  Sterimol/B1: 2.30675  Sterimol/B2: 2.81244  Sterimol/B3: 2.91239
  Sterimol/B4: 6.31511  Sterimol/L: 12.0762 
 
 Surface and Volume Properties
  Accessible surface: 370.753  Positive charged surface: 176.564  Negative charged surface: 194.189  Volume: 162.25
  Hydrophobic surface: 214.073  Hydrophilic surface: 156.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.