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ASINEX-ZINC00802036

 MMsINC code: MMs00170712
Type: Neutral
Formula: C8H11ClN4
SMILES:   Clc1ncnc(N2CCCC2)c1N
InChI:   InChI=1/C8H11ClN4/c9-7-6(10)8(12-5-11-7)13-3-1-2-4-13/h5H,1-4,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.657 g/mol  logS: -1.84522  SlogP: 1.3124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899244  Sterimol/B1: 2.53965  Sterimol/B2: 2.55641  Sterimol/B3: 3.48397
  Sterimol/B4: 5.93904  Sterimol/L: 11.5386 
 
 Surface and Volume Properties
  Accessible surface: 370.512  Positive charged surface: 252.748  Negative charged surface: 117.764  Volume: 177
  Hydrophobic surface: 249.431  Hydrophilic surface: 121.081
 
 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.