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CHEMBRIDGE-ZINC04750281

 MMsINC code: MMs00783754
Type: Neutral
Formula: C16H11Cl2FN4O
SMILES:   Clc1cccc(F)c1Cn1nc(NC(=O)c2cccnc2)c(Cl)c1
InChI:   InChI=1/C16H11Cl2FN4O/c17-12-4-1-5-14(19)11(12)8-23-9-13(18)15(22-23)21-16(24)10-3-2-6-20-7-10/h1-7,9H,8H2,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.195 g/mol  logS: -4.2695  SlogP: 4.291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640256  Sterimol/B1: 2.48448  Sterimol/B2: 2.89887  Sterimol/B3: 4.62209
  Sterimol/B4: 8.89594  Sterimol/L: 15.4454 
 
 Surface and Volume Properties
  Accessible surface: 568.265  Positive charged surface: 286.104  Negative charged surface: 282.161  Volume: 303
  Hydrophobic surface: 482.038  Hydrophilic surface: 86.227
 
 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.