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PUBCHEM-ZINC05516396

 MMsINC code: MMs03295022
Type: Neutral
Formula: C13H22N6O3
SMILES:   OCCNc1nc(nc(N)c1[N+](=O)[O-])N1CC(CC(C1)C)C
InChI:   InChI=1/C13H22N6O3/c1-8-5-9(2)7-18(6-8)13-16-11(14)10(19(21)22)12(17-13)15-3-4-20/h8-9,20H,3-7H2,1-2H3,(H3,14,15,16,17)/t8-,9+

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Potential Energy
Epot(MMFF94)=67.1826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.358 g/mol  logS: -2.70213  SlogP: 0.8535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613931  Sterimol/B1: 2.1762  Sterimol/B2: 2.49599  Sterimol/B3: 4.36538
  Sterimol/B4: 8.85058  Sterimol/L: 14.9426 
 
 Surface and Volume Properties
  Accessible surface: 563.148  Positive charged surface: 406.856  Negative charged surface: 156.292  Volume: 286.625
  Hydrophobic surface: 285.968  Hydrophilic surface: 277.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.