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NCID-ZINC01706803

 MMsINC code: MMs02335247
Type: Neutral
Formula: C6H5ClN4
SMILES:   Clc1ncnc2ncn(c12)C
InChI:   InChI=1/C6H5ClN4/c1-11-3-10-6-4(11)5(7)8-2-9-6/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.23066 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: 0.0232427  Sterimol/B1: 2.10047  Sterimol/B2: 2.51293  Sterimol/B3: 4.15311
  Sterimol/B4: 4.61986  Sterimol/L: 10.0376 
 
 Surface and Volume Properties
  Accessible surface: 314.489  Positive charged surface: 197.989  Negative charged surface: 116.5  Volume: 139
  Hydrophobic surface: 206.134  Hydrophilic surface: 108.355
 
 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.