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NCID-ZINC04429942

MMsINC code: MMs02387885

Type: Neutral
Formula: C6H5ClN4O
SMILES:   Clc1[nH]c2ncnc(OC)c2n1
InChI:   InChI=1/C6H5ClN4O/c1-12-5-3-4(8-2-9-5)11-6(7)10-3/h2H,1H3,(H,8,9,10,11)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=28.6892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.586 g/mol  logS: -3.16961  SlogP: 1.0149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161913  Sterimol/B1: 2.37254  Sterimol/B2: 2.37755  Sterimol/B3: 3.46583
  Sterimol/B4: 5.45217  Sterimol/L: 11.1441 
 
 Surface and Volume Properties
  Accessible surface: 346.207  Positive charged surface: 222.983  Negative charged surface: 123.223  Volume: 147.375
  Hydrophobic surface: 205.98  Hydrophilic surface: 140.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.