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IBS-ZINC05099563

 MMsINC code: MMs01922436
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-/m1/s1

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Potential Energy
Epot(MMFF94)=69.5222 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: 0.0514624  Sterimol/B1: 2.66178  Sterimol/B2: 3.05188  Sterimol/B3: 3.54483
  Sterimol/B4: 8.3604  Sterimol/L: 15.3162 
 
 Surface and Volume Properties
  Accessible surface: 574.3  Positive charged surface: 424.941  Negative charged surface: 149.359  Volume: 297
  Hydrophobic surface: 380.068  Hydrophilic surface: 194.232
 
 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.