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ASINEX-ZINC00270470

 MMsINC code: MMs00104400
Type: Neutral
Formula: C11H17N7
SMILES:   n1c(nc(nc1NCC)NCC)N(CC=C)C#N
InChI:   InChI=1/C11H17N7/c1-4-7-18(8-12)11-16-9(13-5-2)15-10(17-11)14-6-3/h4H,1,5-7H2,2-3H3,(H2,13,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-80.2587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.306 g/mol  logS: -3.35973  SlogP: 1.20868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052102  Sterimol/B1: 1.969  Sterimol/B2: 2.76785  Sterimol/B3: 3.40301
  Sterimol/B4: 9.97684  Sterimol/L: 14.4859 
 
 Surface and Volume Properties
  Accessible surface: 524.231  Positive charged surface: 370.77  Negative charged surface: 153.461  Volume: 251.25
  Hydrophobic surface: 259.647  Hydrophilic surface: 264.584
 
 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.