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IBS-ZINC05177029

 MMsINC code: MMs01927487
Type: Neutral
Formula: C13H22N6O4
SMILES:   O1C(CN(CC1C)c1nc(nc(N)c1[N+](=O)[O-])NCCOC)C
InChI:   InChI=1/C13H22N6O4/c1-8-6-18(7-9(2)23-8)12-10(19(20)21)11(14)16-13(17-12)15-4-5-22-3/h8-9H,4-7H2,1-3H3,(H3,14,15,16,17)/t8-,9+

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Potential Energy
Epot(MMFF94)=86.0725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.357 g/mol  logS: -2.83552  SlogP: 0.6389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150437  Sterimol/B1: 2.45249  Sterimol/B2: 2.51734  Sterimol/B3: 7.09206
  Sterimol/B4: 8.35837  Sterimol/L: 14.9543 
 
 Surface and Volume Properties
  Accessible surface: 600.953  Positive charged surface: 458.823  Negative charged surface: 142.13  Volume: 298.875
  Hydrophobic surface: 355.357  Hydrophilic surface: 245.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.