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ENAMINE-ZINC03450274

 MMsINC code: MMs01449997
Type: Ionized
Formula: C19H17ClF4N5O+
SMILES:   Clc1cc(cnc1N1CC[NH+](CC1)Cc1oc(nn1)-c1ccc(F)cc1)C(F)(F)F
InChI:   InChI=1/C19H16ClF4N5O/c20-15-9-13(19(22,23)24)10-25-17(15)29-7-5-28(6-8-29)11-16-26-27-18(30-16)12-1-3-14(21)4-2-12/h1-4,9-10H,5-8,11H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.824 g/mol  logS: -6.04032  SlogP: 3.4259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417214  Sterimol/B1: 2.50637  Sterimol/B2: 4.19101  Sterimol/B3: 4.63187
  Sterimol/B4: 5.08936  Sterimol/L: 21.6288 
 
 Surface and Volume Properties
  Accessible surface: 664.55  Positive charged surface: 345.45  Negative charged surface: 319.1  Volume: 362
  Hydrophobic surface: 452.976  Hydrophilic surface: 211.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs01449996
ENAMINE-ZINC03450274