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NCID-ZINC04715376

 MMsINC code: MMs02396453
Type: Neutral
Formula: C5H6ClN3O
SMILES:   ClC=1N=CNC(=O)C=1NC
InChI:   InChI=1/C5H6ClN3O/c1-7-3-4(6)8-2-9-5(3)10/h2,7H,1H3,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.576 g/mol  logS: -1.51541  SlogP: -0.1193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244503  Sterimol/B1: 2.32536  Sterimol/B2: 2.41912  Sterimol/B3: 3.15807
  Sterimol/B4: 5.58132  Sterimol/L: 10.0462 
 
 Surface and Volume Properties
  Accessible surface: 310.45  Positive charged surface: 203.267  Negative charged surface: 107.183  Volume: 131.875
  Hydrophobic surface: 175.564  Hydrophilic surface: 134.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.