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IBS-ZINC05218636

 MMsINC code: MMs01932362
Type: Neutral
Formula: C14H22N6O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)N1CCCC1)N1CC(CCC1)C
InChI:   InChI=1/C14H22N6O2/c1-10-5-4-8-19(9-10)13-11(20(21)22)12(15)16-14(17-13)18-6-2-3-7-18/h10H,2-9H2,1H3,(H2,15,16,17)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=109.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.37 g/mol  logS: -3.38623  SlogP: 1.8035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128905  Sterimol/B1: 2.49196  Sterimol/B2: 2.6536  Sterimol/B3: 5.80386
  Sterimol/B4: 7.64568  Sterimol/L: 14.0079 
 
 Surface and Volume Properties
  Accessible surface: 541.824  Positive charged surface: 400.172  Negative charged surface: 141.652  Volume: 286.625
  Hydrophobic surface: 347.081  Hydrophilic surface: 194.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.