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PUBCHEM-ZINC06411236

 MMsINC code: MMs03714455
Type: Neutral
Formula: C17H16ClF2N3O2
SMILES:   Clc1ccc(nc1)NC(=O)NC1CC1c1c(F)c(OCC)ccc1F
InChI:   InChI=1/C17H16ClF2N3O2/c1-2-25-13-5-4-11(19)15(16(13)20)10-7-12(10)22-17(24)23-14-6-3-9(18)8-21-14/h3-6,8,10,12H,2,7H2,1H3,(H2,21,22,23,24)/t10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.783 g/mol  logS: -4.23769  SlogP: 4.0895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658382  Sterimol/B1: 2.30804  Sterimol/B2: 2.57475  Sterimol/B3: 4.00326
  Sterimol/B4: 10.666  Sterimol/L: 16.4538 
 
 Surface and Volume Properties
  Accessible surface: 604.767  Positive charged surface: 352.851  Negative charged surface: 251.916  Volume: 319.875
  Hydrophobic surface: 496.387  Hydrophilic surface: 108.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.