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IFLAB-ZINC00330882

 MMsINC code: MMs01978192
Type: Neutral
Formula: C6H5ClN4
SMILES:   Clc1ncnc2n(cnc12)C
InChI:   InChI=1/C6H5ClN4/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.587 g/mol  logS: -2.4115  SlogP: 1.3759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224642  Sterimol/B1: 2.10268  Sterimol/B2: 2.51324  Sterimol/B3: 3.28469
  Sterimol/B4: 4.90805  Sterimol/L: 10.0427 
 
 Surface and Volume Properties
  Accessible surface: 328.673  Positive charged surface: 215.198  Negative charged surface: 113.475  Volume: 140.875
  Hydrophobic surface: 235.677  Hydrophilic surface: 92.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.