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ASINEX-ZINC00797128

 MMsINC code: MMs00168217
Type: Neutral
Formula: C9H13ClN4
SMILES:   Clc1ncnc(N2CCCCC2)c1N
InChI:   InChI=1/C9H13ClN4/c10-8-7(11)9(13-6-12-8)14-4-2-1-3-5-14/h6H,1-5,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.684 g/mol  logS: -2.04699  SlogP: 1.7025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188183  Sterimol/B1: 2.54456  Sterimol/B2: 3.60874  Sterimol/B3: 3.63965
  Sterimol/B4: 5.95359  Sterimol/L: 12.3984 
 
 Surface and Volume Properties
  Accessible surface: 399.073  Positive charged surface: 278.441  Negative charged surface: 120.633  Volume: 194.125
  Hydrophobic surface: 284.492  Hydrophilic surface: 114.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.