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OAKWOOD-ZINC02552478

 MMsINC code: MMs02545899
Type: Neutral
Formula: C8H8ClN3O
SMILES:   ClCC=1n2nc(cc2NC(=O)C=1)C
InChI:   InChI=1/C8H8ClN3O/c1-5-2-7-10-8(13)3-6(4-9)12(7)11-5/h2-3H,4H2,1H3,(H,10,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.625 g/mol  logS: -2.02716  SlogP: 1.22332  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0254938  Sterimol/B1: 2.3757  Sterimol/B2: 2.5121  Sterimol/B3: 3.61812
  Sterimol/B4: 4.94906  Sterimol/L: 11.2915 
 
 Surface and Volume Properties
  Accessible surface: 372.488  Positive charged surface: 179.441  Negative charged surface: 193.048  Volume: 168.75
  Hydrophobic surface: 208.484  Hydrophilic surface: 164.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.