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IFLAB-ZINC04479143

 MMsINC code: MMs02052623
Type: Neutral
Formula: C19H12ClF3N4O
SMILES:   Clc1cc(-n2ncc3c2N=CN(Cc2ccc(cc2)C(F)(F)F)C3=O)ccc1
InChI:   InChI=1/C19H12ClF3N4O/c20-14-2-1-3-15(8-14)27-17-16(9-25-27)18(28)26(11-24-17)10-12-4-6-13(7-5-12)19(21,22)23/h1-9,11H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6189 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: 0.118546  Sterimol/B1: 2.85757  Sterimol/B2: 3.47289  Sterimol/B3: 5.82005
  Sterimol/B4: 6.12098  Sterimol/L: 17.1399 
 
 Surface and Volume Properties
  Accessible surface: 610.086  Positive charged surface: 258.206  Negative charged surface: 351.88  Volume: 328.625
  Hydrophobic surface: 428.458  Hydrophilic surface: 181.628
 
 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.