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IBS-ZINC01240136

 MMsINC code: MMs01763035
Type: Tautomer
Formula: C17H18ClF3N4
SMILES:   Clc1ccc(cc1)-c1nc(nc(c1)C(F)(F)F)N1CCN(CC1)CC
InChI:   InChI=1/C17H18ClF3N4/c1-2-24-7-9-25(10-8-24)16-22-14(11-15(23-16)17(19,20)21)12-3-5-13(18)6-4-12/h3-6,11H,2,7-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.806 g/mol  logS: -5.52977  SlogP: 4.2692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363752  Sterimol/B1: 2.41768  Sterimol/B2: 4.11421  Sterimol/B3: 4.33667
  Sterimol/B4: 7.78269  Sterimol/L: 17.1366 
 
 Surface and Volume Properties
  Accessible surface: 596.815  Positive charged surface: 315.32  Negative charged surface: 276.103  Volume: 318.25
  Hydrophobic surface: 435.676  Hydrophilic surface: 161.139
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01763034
IBS-ZINC01240136