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ASINEX-ZINC00857322

 MMsINC code: MMs00195766
Type: Neutral
Formula: C11H15N7
SMILES:   n1c(nc(nc1NCC)NCC)N(CC#C)C#N
InChI:   InChI=1/C11H15N7/c1-4-7-18(8-12)11-16-9(13-5-2)15-10(17-11)14-6-3/h1H,5-7H2,2-3H3,(H2,13,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-84.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.29 g/mol  logS: -3.78215  SlogP: 0.655892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767584  Sterimol/B1: 1.969  Sterimol/B2: 2.70302  Sterimol/B3: 4.21757
  Sterimol/B4: 10.3029  Sterimol/L: 13.7248 
 
 Surface and Volume Properties
  Accessible surface: 520.494  Positive charged surface: 345.053  Negative charged surface: 175.441  Volume: 247.25
  Hydrophobic surface: 287.911  Hydrophilic surface: 232.583
 
 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.