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IBS-ZINC00492908

 MMsINC code: MMs01738796
Type: Neutral
Formula: C10H14N8
SMILES:   n1c(nc(nc1NCC)NCC)N(CC#N)C#N
InChI:   InChI=1/C10H14N8/c1-3-13-8-15-9(14-4-2)17-10(16-8)18(7-12)6-5-11/h3-4,6H2,1-2H3,(H2,13,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-79.8952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.278 g/mol  logS: -3.24087  SlogP: 0.546268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530523  Sterimol/B1: 1.969  Sterimol/B2: 2.40312  Sterimol/B3: 4.06153
  Sterimol/B4: 10.2525  Sterimol/L: 13.457 
 
 Surface and Volume Properties
  Accessible surface: 508.151  Positive charged surface: 352.256  Negative charged surface: 155.895  Volume: 237.75
  Hydrophobic surface: 210.097  Hydrophilic surface: 298.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.