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IBS-ZINC05099534

 MMsINC code: MMs01922435
Type: Neutral
Formula: C14H22N6O3
SMILES:   O1CCCC1CNc1nc(nc(N)c1[N+](=O)[O-])N1CCCCC1
InChI:   InChI=1/C14H22N6O3/c15-12-11(20(21)22)13(16-9-10-5-4-8-23-10)18-14(17-12)19-6-2-1-3-7-19/h10H,1-9H2,(H3,15,16,17,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=69.7018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.369 g/mol  logS: -3.19615  SlogP: 1.5482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462846  Sterimol/B1: 2.70259  Sterimol/B2: 2.96385  Sterimol/B3: 3.68606
  Sterimol/B4: 8.43732  Sterimol/L: 15.4323 
 
 Surface and Volume Properties
  Accessible surface: 576.012  Positive charged surface: 426.128  Negative charged surface: 149.884  Volume: 295.125
  Hydrophobic surface: 379.053  Hydrophilic surface: 196.959
 
 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.