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PUBCHEM-ZINC02796319

 MMsINC code: MMs02928996
Type: Neutral
Formula: C19H16ClF2N3O3
SMILES:   Clc1cn(nc1)Cc1ccc(cc1)C(=O)Nc1cc(OC)c(OC(F)F)cc1
InChI:   InChI=1/C19H16ClF2N3O3/c1-27-17-8-15(6-7-16(17)28-19(21)22)24-18(26)13-4-2-12(3-5-13)10-25-11-14(20)9-23-25/h2-9,11,19H,10H2,1H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.804 g/mol  logS: -4.37174  SlogP: 5.1334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446327  Sterimol/B1: 2.22378  Sterimol/B2: 3.731  Sterimol/B3: 4.93034
  Sterimol/B4: 7.44652  Sterimol/L: 20.0503 
 
 Surface and Volume Properties
  Accessible surface: 655.895  Positive charged surface: 371.418  Negative charged surface: 284.477  Volume: 347
  Hydrophobic surface: 487.907  Hydrophilic surface: 167.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.