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ASINEX-ZINC00287354

 MMsINC code: MMs00109310
Type: Neutral
Formula: C10H14N8
SMILES:   n1c(nc(nc1NCC)NC#N)NC(C#N)(C)C
InChI:   InChI=1/C10H14N8/c1-4-13-7-15-8(14-6-12)17-9(16-7)18-10(2,3)5-11/h4H2,1-3H3,(H3,13,14,15,16,17,18)

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Potential Energy
Epot(MMFF94)=-64.2758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.278 g/mol  logS: -3.43713  SlogP: 0.910468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615393  Sterimol/B1: 3.35058  Sterimol/B2: 3.62381  Sterimol/B3: 3.62465
  Sterimol/B4: 7.32844  Sterimol/L: 14.6381 
 
 Surface and Volume Properties
  Accessible surface: 487.902  Positive charged surface: 317.291  Negative charged surface: 170.611  Volume: 237.125
  Hydrophobic surface: 170.151  Hydrophilic surface: 317.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.