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PUBCHEM-ZINC04306196

 MMsINC code: MMs03112681
Type: Neutral
Formula: C15H24N6O3
SMILES:   O1CCCC1CNc1nc(nc(N)c1[N+](=O)[O-])N1CCC(CC1)C
InChI:   InChI=1/C15H24N6O3/c1-10-4-6-20(7-5-10)15-18-13(16)12(21(22)23)14(19-15)17-9-11-3-2-8-24-11/h10-11H,2-9H2,1H3,(H3,16,17,18,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=74.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.396 g/mol  logS: -3.71137  SlogP: 1.7942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040836  Sterimol/B1: 2.23188  Sterimol/B2: 3.19123  Sterimol/B3: 3.30731
  Sterimol/B4: 8.91314  Sterimol/L: 16.4209 
 
 Surface and Volume Properties
  Accessible surface: 601.684  Positive charged surface: 446.486  Negative charged surface: 155.198  Volume: 314.5
  Hydrophobic surface: 383.452  Hydrophilic surface: 218.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.