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OTAVA-ZINC04539009

 MMsINC code: MMs02584634
Type: Tautomer
Formula: C12H12ClN5
SMILES:   Cl\C(=C/C(/Nc1ncnc2[nH]cnc12)=C/C=C)\C
InChI:   InChI=1/C12H12ClN5/c1-3-4-9(5-8(2)13)18-12-10-11(15-6-14-10)16-7-17-12/h3-7H,1H2,2H3,(H2,14,15,16,17,18)/b8-5+,9-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.716 g/mol  logS: -4.30472  SlogP: 3.0862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161008  Sterimol/B1: 2.52395  Sterimol/B2: 3.91286  Sterimol/B3: 5.78334
  Sterimol/B4: 6.12886  Sterimol/L: 13.8045 
 
 Surface and Volume Properties
  Accessible surface: 471.403  Positive charged surface: 277.644  Negative charged surface: 193.759  Volume: 239.625
  Hydrophobic surface: 321.289  Hydrophilic surface: 150.114
 
 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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Parent related molecule:


MMs02584633
OTAVA-ZINC04539009