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IBS-ZINC05139100

 MMsINC code: MMs01924041
Type: Neutral
Formula: C13H22N6O4
SMILES:   O1CCCC1CNc1nc(nc(N)c1[N+](=O)[O-])NCCCOC
InChI:   InChI=1/C13H22N6O4/c1-22-6-3-5-15-13-17-11(14)10(19(20)21)12(18-13)16-8-9-4-2-7-23-9/h9H,2-8H2,1H3,(H4,14,15,16,17,18)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=29.3038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.357 g/mol  logS: -2.65546  SlogP: 1.0063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257079  Sterimol/B1: 2.84492  Sterimol/B2: 3.22711  Sterimol/B3: 3.29607
  Sterimol/B4: 7.97931  Sterimol/L: 18.4939 
 
 Surface and Volume Properties
  Accessible surface: 616.174  Positive charged surface: 477.111  Negative charged surface: 139.063  Volume: 300.25
  Hydrophobic surface: 390.498  Hydrophilic surface: 225.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.