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CHEMSTAR-ZINC04086262

 MMsINC code: MMs01101122
Type: Neutral
Formula: C26H17Cl2FN4O2
SMILES:   Clc1c(NC(=O)\C(=C\c2c3c(n(c2)CC(=O)Nc2ccc(F)cc2)cccc3)\C#N)c
ccc1Cl
InChI:   InChI=1/C26H17Cl2FN4O2/c27-21-5-3-6-22(25(21)28)32-26(35)16(13-30)12-17-14-33(23-7-2-1-4-20(17)23)15-24(34)31-19-10-8-18(29)9-11-19/h1-12,14H,15H2,(H,31,34)(H,32,35)/b16-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.352 g/mol  logS: -8.19155  SlogP: 6.53798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464354  Sterimol/B1: 2.15414  Sterimol/B2: 2.3131  Sterimol/B3: 5.59679
  Sterimol/B4: 10.7616  Sterimol/L: 20.8072 
 
 Surface and Volume Properties
  Accessible surface: 762.603  Positive charged surface: 333.848  Negative charged surface: 423.41  Volume: 440.25
  Hydrophobic surface: 642.292  Hydrophilic surface: 120.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.