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CHEMBLOCK-ZINC04760908

 MMsINC code: MMs00577577
Type: Neutral
Formula: C17H12Cl2FN3O
SMILES:   Clc1cc(Cl)ccc1Cn1nc(NC(=O)c2ccc(F)cc2)cc1
InChI:   InChI=1/C17H12Cl2FN3O/c18-13-4-1-12(15(19)9-13)10-23-8-7-16(22-23)21-17(24)11-2-5-14(20)6-3-11/h1-9H,10H2,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.207 g/mol  logS: -5.52764  SlogP: 4.896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594071  Sterimol/B1: 3.56125  Sterimol/B2: 4.20943  Sterimol/B3: 4.24434
  Sterimol/B4: 6.14948  Sterimol/L: 16.6708 
 
 Surface and Volume Properties
  Accessible surface: 576.317  Positive charged surface: 249.004  Negative charged surface: 327.313  Volume: 306.875
  Hydrophobic surface: 493.095  Hydrophilic surface: 83.222
 
 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.