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ASINEX-ZINC00348147

 MMsINC code: MMs00122106
Type: Neutral
Formula: C11H19N7
SMILES:   n1c(nc(nc1NCC)NCC)N(CCC)C#N
InChI:   InChI=1/C11H19N7/c1-4-7-18(8-12)11-16-9(13-5-2)15-10(17-11)14-6-3/h4-7H2,1-3H3,(H2,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=-82.0689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.322 g/mol  logS: -3.39248  SlogP: 1.43268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444274  Sterimol/B1: 2.46995  Sterimol/B2: 3.32556  Sterimol/B3: 6.14029
  Sterimol/B4: 6.35562  Sterimol/L: 14.7899 
 
 Surface and Volume Properties
  Accessible surface: 536.577  Positive charged surface: 396.919  Negative charged surface: 139.658  Volume: 254.375
  Hydrophobic surface: 301.965  Hydrophilic surface: 234.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.