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CHEMDIV-ZINC03011792

 MMsINC code: MMs00901976
Type: Neutral
Formula: C19H20F3N5O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccc(cc1)C)C(=O)N(CCC#N)C
InChI:   InChI=1/C19H20F3N5O/c1-12-4-6-13(7-5-12)14-10-16(19(20,21)22)27-17(24-14)11-15(25-27)18(28)26(2)9-3-8-23/h4-7,11,14,16,24H,3,9-10H2,1-2H3/t14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.397 g/mol  logS: -3.95042  SlogP: 4.4484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111568  Sterimol/B1: 2.13368  Sterimol/B2: 3.55831  Sterimol/B3: 5.09391
  Sterimol/B4: 8.0626  Sterimol/L: 18.2917 
 
 Surface and Volume Properties
  Accessible surface: 619.04  Positive charged surface: 362.243  Negative charged surface: 256.797  Volume: 345.625
  Hydrophobic surface: 392.428  Hydrophilic surface: 226.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.