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PUBCHEM-ZINC05882080

 MMsINC code: MMs03426903
Type: Neutral
Formula: C9H13N3O4
SMILES:   O1c2nc([N+](=O)[O-])cn2CC1COC(C)C
InChI:   InChI=1/C9H13N3O4/c1-6(2)15-5-7-3-11-4-8(12(13)14)10-9(11)16-7/h4,6-7H,3,5H2,1-2H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=80.8015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.22 g/mol  logS: -2.58262  SlogP: 1.2437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589151  Sterimol/B1: 2.27271  Sterimol/B2: 2.91221  Sterimol/B3: 4.21213
  Sterimol/B4: 5.06714  Sterimol/L: 15.3368 
 
 Surface and Volume Properties
  Accessible surface: 444.067  Positive charged surface: 266.213  Negative charged surface: 177.854  Volume: 199.5
  Hydrophobic surface: 226.258  Hydrophilic surface: 217.809
 
 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.