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IBS-ZINC05025294

 MMsINC code: MMs01913460
Type: Neutral
Formula: C11H18N6O3
SMILES:   OCCNc1nc(N2CCCCC2)c([N+](=O)[O-])c(n1)N
InChI:   InChI=1/C11H18N6O3/c12-9-8(17(19)20)10(16-5-2-1-3-6-16)15-11(14-9)13-4-7-18/h18H,1-7H2,(H3,12,13,14,15)

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Potential Energy
Epot(MMFF94)=50.7129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.304 g/mol  logS: -2.29859  SlogP: 0.3615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924811  Sterimol/B1: 2.63218  Sterimol/B2: 3.61408  Sterimol/B3: 3.62855
  Sterimol/B4: 7.47823  Sterimol/L: 14.1241 
 
 Surface and Volume Properties
  Accessible surface: 514.637  Positive charged surface: 385.973  Negative charged surface: 128.664  Volume: 252.375
  Hydrophobic surface: 274.638  Hydrophilic surface: 239.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.