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PUBCHEM-ZINC02784578

 MMsINC code: MMs02925514
Type: Neutral
Formula: C20H18ClF3N6O
SMILES:   Clc1ccc(cc1)-c1[nH]ncc1\C=N\NC(=O)CCn1nc(cc1C1CC1)C(F)(F)F
InChI:   InChI=1/C20H18ClF3N6O/c21-15-5-3-13(4-6-15)19-14(11-26-28-19)10-25-27-18(31)7-8-30-16(12-1-2-12)9-17(29-30)20(22,23)24/h3-6,9-12H,1-2,7-8H2,(H,26,28)(H,27,31)/b25-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.852 g/mol  logS: -5.16643  SlogP: 4.9411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114328  Sterimol/B1: 4.49029  Sterimol/B2: 4.90469  Sterimol/B3: 5.06108
  Sterimol/B4: 7.04765  Sterimol/L: 17.8932 
 
 Surface and Volume Properties
  Accessible surface: 700.006  Positive charged surface: 357.91  Negative charged surface: 342.095  Volume: 383.75
  Hydrophobic surface: 413.193  Hydrophilic surface: 286.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules


MMs02925515
PUBCHEM-ZINC02784578