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CHEMBRIDGE-ZINC01076801

 MMsINC code: MMs00659063
Type: Neutral
Formula: C19H18ClFN4O2
SMILES:   Clc1ccc(NC(=O)C2NC(=NC(=O)C2)Nc2ccc(cc2)CC)cc1F
InChI:   InChI=1/C19H18ClFN4O2/c1-2-11-3-5-12(6-4-11)23-19-24-16(10-17(26)25-19)18(27)22-13-7-8-14(20)15(21)9-13/h3-9,16H,2,10H2,1H3,(H,22,27)(H2,23,24,25,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.83 g/mol  logS: -5.95587  SlogP: 3.33657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673734  Sterimol/B1: 4.15744  Sterimol/B2: 4.28495  Sterimol/B3: 5.64189
  Sterimol/B4: 6.1495  Sterimol/L: 18.6769 
 
 Surface and Volume Properties
  Accessible surface: 637.812  Positive charged surface: 347.38  Negative charged surface: 290.432  Volume: 343.875
  Hydrophobic surface: 487.924  Hydrophilic surface: 149.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.