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PUBCHEM-ZINC06506367

 MMsINC code: MMs03775370
Type: Neutral
Formula: C19H17F3N4O2
SMILES:   Fc1c(F)c(F)ccc1NC(=O)C(N(Cc1nc(O)c2c(n1)cccc2)C)C
InChI:   InChI=1/C19H17F3N4O2/c1-10(18(27)24-14-8-7-12(20)16(21)17(14)22)26(2)9-15-23-13-6-4-3-5-11(13)19(28)25-15/h3-8,10H,9H2,1-2H3,(H,24,27)(H,23,25,28)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.365 g/mol  logS: -4.99558  SlogP: 3.4781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625507  Sterimol/B1: 2.09602  Sterimol/B2: 3.29438  Sterimol/B3: 4.57104
  Sterimol/B4: 7.61685  Sterimol/L: 18.6804 
 
 Surface and Volume Properties
  Accessible surface: 616.32  Positive charged surface: 344.716  Negative charged surface: 266.426  Volume: 332.875
  Hydrophobic surface: 477.081  Hydrophilic surface: 139.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03775371
PUBCHEM-ZINC06506367