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PUBCHEM-ZINC05041872

 MMsINC code: MMs03192042
Type: Neutral
Formula: C15H19N5O3
SMILES:   O=C(Nc1ccc([N+](=O)[O-])cc1)NC(C)c1cn(nc1C)CC
InChI:   InChI=1/C15H19N5O3/c1-4-19-9-14(11(3)18-19)10(2)16-15(21)17-12-5-7-13(8-6-12)20(22)23/h5-10H,4H2,1-3H3,(H2,16,17,21)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=47.8957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.349 g/mol  logS: -3.28418  SlogP: 3.36422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510084  Sterimol/B1: 2.60137  Sterimol/B2: 3.26275  Sterimol/B3: 4.24742
  Sterimol/B4: 6.47964  Sterimol/L: 18.6806 
 
 Surface and Volume Properties
  Accessible surface: 584.712  Positive charged surface: 338.397  Negative charged surface: 246.315  Volume: 296.875
  Hydrophobic surface: 384.136  Hydrophilic surface: 200.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.