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CHEMDIV-ZINC00866443

 MMsINC code: MMs00859036
Type: Neutral
Formula: C20H18F3N5O2
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccc(OC)cc1)C(=O)Nc1cccnc1
InChI:   InChI=1/C20H18F3N5O2/c1-30-14-6-4-12(5-7-14)15-9-17(20(21,22)23)28-18(26-15)10-16(27-28)19(29)25-13-3-2-8-24-11-13/h2-8,10-11,15,17,26H,9H2,1H3,(H,25,29)/t15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.391 g/mol  logS: -3.9393  SlogP: 4.8102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104789  Sterimol/B1: 2.44046  Sterimol/B2: 4.3249  Sterimol/B3: 4.54182
  Sterimol/B4: 9.54826  Sterimol/L: 17.7383 
 
 Surface and Volume Properties
  Accessible surface: 643.262  Positive charged surface: 399.027  Negative charged surface: 244.235  Volume: 353
  Hydrophobic surface: 443.57  Hydrophilic surface: 199.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.