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NCID-ZINC04353419

 MMsINC code: MMs02383790
Type: Neutral
Formula: C6H6ClN5
SMILES:   Clc1nc(NC)c2c([nH]nc2)n1
InChI:   InChI=1/C6H6ClN5/c1-8-4-3-2-9-12-5(3)11-6(7)10-4/h2H,1H3,(H2,8,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.602 g/mol  logS: -2.77871  SlogP: 1.048  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.018031  Sterimol/B1: 2.37492  Sterimol/B2: 2.37519  Sterimol/B3: 3.92894
  Sterimol/B4: 6.18543  Sterimol/L: 10.3965 
 
 Surface and Volume Properties
  Accessible surface: 346.349  Positive charged surface: 220.687  Negative charged surface: 119.575  Volume: 149.875
  Hydrophobic surface: 229.048  Hydrophilic surface: 117.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.