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CHEMBLOCK-ZINC00108742

 MMsINC code: MMs00498928
Type: Neutral
Formula: C12H10ClF2N3O2
SMILES:   ClC(F)(F)Oc1ccc(NC(=O)Cn2ccnc2)cc1
InChI:   InChI=1/C12H10ClF2N3O2/c13-12(14,15)20-10-3-1-9(2-4-10)17-11(19)7-18-6-5-16-8-18/h1-6,8H,7H2,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.68 g/mol  logS: -3.51046  SlogP: 3.376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547139  Sterimol/B1: 2.77731  Sterimol/B2: 3.14174  Sterimol/B3: 4.11887
  Sterimol/B4: 4.65421  Sterimol/L: 16.7219 
 
 Surface and Volume Properties
  Accessible surface: 502.272  Positive charged surface: 255.76  Negative charged surface: 246.512  Volume: 243.375
  Hydrophobic surface: 288.208  Hydrophilic surface: 214.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.