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CHEMBRIDGE-ZINC05010369

 MMsINC code: MMs00826151
Type: Neutral
Formula: C10H14N4O3
SMILES:   O=C(N)c1cc([N+](=O)[O-])cnc1N(CC)CC
InChI:   InChI=1/C10H14N4O3/c1-3-13(4-2)10-8(9(11)15)5-7(6-12-10)14(16)17/h5-6H,3-4H2,1-2H3,(H2,11,15)

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Potential Energy
Epot(MMFF94)=94.4259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.247 g/mol  logS: -2.06218  SlogP: 0.9349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263865  Sterimol/B1: 2.32135  Sterimol/B2: 4.02236  Sterimol/B3: 5.68009
  Sterimol/B4: 6.20033  Sterimol/L: 12.2524 
 
 Surface and Volume Properties
  Accessible surface: 426.712  Positive charged surface: 264.987  Negative charged surface: 161.725  Volume: 217.75
  Hydrophobic surface: 206.966  Hydrophilic surface: 219.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.