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NCID-ZINC01695709

 MMsINC code: MMs02326612
Type: Neutral
Formula: C6H6ClN5
SMILES:   Clc1ncnc2NN=CN(c12)C
InChI:   InChI=1/C6H6ClN5/c1-12-3-10-11-6-4(12)5(7)8-2-9-6/h2-3H,1H3,(H,8,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.602 g/mol  logS: -1.60735  SlogP: 0.935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311672  Sterimol/B1: 2.41003  Sterimol/B2: 2.41585  Sterimol/B3: 3.95784
  Sterimol/B4: 5.21159  Sterimol/L: 10.013 
 
 Surface and Volume Properties
  Accessible surface: 322.521  Positive charged surface: 213.357  Negative charged surface: 109.165  Volume: 149.625
  Hydrophobic surface: 158.487  Hydrophilic surface: 164.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.