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IFLAB-ZINC04140248

 MMsINC code: MMs02022299
Type: Neutral
Formula: C9H13N5O4
SMILES:   O1CCN(CC1)c1nc(N)c([N+](=O)[O-])c(OC)n1
InChI:   InChI=1/C9H13N5O4/c1-17-8-6(14(15)16)7(10)11-9(12-8)13-2-4-18-5-3-13/h2-5H2,1H3,(H2,10,11,12)

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Potential Energy
Epot(MMFF94)=70.0398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.234 g/mol  logS: -2.29238  SlogP: -0.1878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621155  Sterimol/B1: 2.25688  Sterimol/B2: 2.65494  Sterimol/B3: 3.47487
  Sterimol/B4: 8.05643  Sterimol/L: 12.4224 
 
 Surface and Volume Properties
  Accessible surface: 449.623  Positive charged surface: 335.256  Negative charged surface: 114.367  Volume: 215.25
  Hydrophobic surface: 248.21  Hydrophilic surface: 201.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.