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ASINEX-ZINC00087028

 MMsINC code: MMs00072491
Type: Neutral
Formula: C12H17ClN4
SMILES:   Clc1nc(nc(N2CCCC2)c1)N1CCCC1
InChI:   InChI=1/C12H17ClN4/c13-10-9-11(16-5-1-2-6-16)15-12(14-10)17-7-3-4-8-17/h9H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.749 g/mol  logS: -3.20587  SlogP: 2.3304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758492  Sterimol/B1: 3.24105  Sterimol/B2: 3.39591  Sterimol/B3: 4.14082
  Sterimol/B4: 6.29474  Sterimol/L: 13.3203 
 
 Surface and Volume Properties
  Accessible surface: 473.377  Positive charged surface: 332.49  Negative charged surface: 140.887  Volume: 239.125
  Hydrophobic surface: 406.627  Hydrophilic surface: 66.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.