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IBS-ZINC05176948

 MMsINC code: MMs01927476
Type: Neutral
Formula: C13H22N6O3
SMILES:   O1CCCC1CNc1nc(nc(N)c1[N+](=O)[O-])N(CC)CC
InChI:   InChI=1/C13H22N6O3/c1-3-18(4-2)13-16-11(14)10(19(20)21)12(17-13)15-8-9-6-5-7-22-9/h9H,3-8H2,1-2H3,(H3,14,15,16,17)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=31.9776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.358 g/mol  logS: -3.09642  SlogP: 1.4041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751789  Sterimol/B1: 2.03794  Sterimol/B2: 4.44798  Sterimol/B3: 4.95062
  Sterimol/B4: 6.90238  Sterimol/L: 15.2012 
 
 Surface and Volume Properties
  Accessible surface: 563.655  Positive charged surface: 403.852  Negative charged surface: 159.803  Volume: 291.625
  Hydrophobic surface: 330.407  Hydrophilic surface: 233.248
 
 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.