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PUBCHEM-ZINC05116450

 MMsINC code: MMs03204196
Type: Ionized
Formula: C9H15N4O3+
SMILES:   OC(Cn1cc([N+](=O)[O-])nc1C)C[NH+]1CC1
InChI:   InChI=1/C9H14N4O3/c1-7-10-9(13(15)16)6-12(7)5-8(14)4-11-2-3-11/h6,8,14H,2-5H2,1H3/p+1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=71.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.244 g/mol  logS: -0.79669  SlogP: -1.37448  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0773528  Sterimol/B1: 2.09757  Sterimol/B2: 2.74609  Sterimol/B3: 3.62993
  Sterimol/B4: 6.89795  Sterimol/L: 14.3658 
 
 Surface and Volume Properties
  Accessible surface: 447.245  Positive charged surface: 306.546  Negative charged surface: 140.699  Volume: 210.875
  Hydrophobic surface: 272.515  Hydrophilic surface: 174.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03204195
PUBCHEM-ZINC05116450