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PUBCHEM-ZINC05425145

 MMsINC code: MMs03266385
Type: Neutral
Formula: C7H9N3O3
SMILES:   O1CC1Cn1c(ncc1[N+](=O)[O-])C
InChI:   InChI=1/C7H9N3O3/c1-5-8-2-7(10(11)12)9(5)3-6-4-13-6/h2,6H,3-4H2,1H3/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=27.1267 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: 0.12243  Sterimol/B1: 2.1631  Sterimol/B2: 2.7465  Sterimol/B3: 2.94845
  Sterimol/B4: 7.68289  Sterimol/L: 10.2612 
 
 Surface and Volume Properties
  Accessible surface: 359.043  Positive charged surface: 191.142  Negative charged surface: 167.901  Volume: 161.125
  Hydrophobic surface: 247.993  Hydrophilic surface: 111.05
 
 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.