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PUBCHEM-ZINC00592431

 MMsINC code: MMs02711160
Type: Neutral
Formula: C17H16Cl2FN3O2
SMILES:   Clc1c(C2CC2NC(=O)Nc2ncc(Cl)cc2)c(F)ccc1OCC
InChI:   InChI=1/C17H16Cl2FN3O2/c1-2-25-13-5-4-11(20)15(16(13)19)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)=63.7788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.238 g/mol  logS: -4.677  SlogP: 4.6038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420767  Sterimol/B1: 2.55327  Sterimol/B2: 3.20917  Sterimol/B3: 4.40486
  Sterimol/B4: 6.88939  Sterimol/L: 19.6408 
 
 Surface and Volume Properties
  Accessible surface: 619.004  Positive charged surface: 350.922  Negative charged surface: 268.082  Volume: 331.125
  Hydrophobic surface: 517.227  Hydrophilic surface: 101.777
 
 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.