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IFLAB-ZINC04479142

 MMsINC code: MMs02052622
Type: Neutral
Formula: C19H12ClF3N4O
SMILES:   Clc1cc(-n2ncc3c2N=CN(Cc2cc(ccc2)C(F)(F)F)C3=O)ccc1
InChI:   InChI=1/C19H12ClF3N4O/c20-14-5-2-6-15(8-14)27-17-16(9-25-27)18(28)26(11-24-17)10-12-3-1-4-13(7-12)19(21,22)23/h1-9,11H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.779 g/mol  logS: -6.00565  SlogP: 5.4382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065743  Sterimol/B1: 2.23901  Sterimol/B2: 4.38465  Sterimol/B3: 5.32424
  Sterimol/B4: 6.91289  Sterimol/L: 16.3312 
 
 Surface and Volume Properties
  Accessible surface: 606.727  Positive charged surface: 255.051  Negative charged surface: 351.676  Volume: 331.5
  Hydrophobic surface: 426.495  Hydrophilic surface: 180.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.