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MAYBRIDGE-ZINC01040117

 MMsINC code: MMs02153562
Type: Neutral
Formula: C19H12F4N4O2
SMILES:   Fc1ccccc1CN1C(=O)c2[nH]cnc2N(c2ccccc2C(F)(F)F)C1=O
InChI:   InChI=1/C19H12F4N4O2/c20-13-7-3-1-5-11(13)9-26-17(28)15-16(25-10-24-15)27(18(26)29)14-8-4-2-6-12(14)19(21,22)23/h1-8,10H,9H2,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.323 g/mol  logS: -5.73761  SlogP: 5.0596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178149  Sterimol/B1: 3.58658  Sterimol/B2: 4.41393  Sterimol/B3: 4.67742
  Sterimol/B4: 6.31645  Sterimol/L: 14.2862 
 
 Surface and Volume Properties
  Accessible surface: 554.14  Positive charged surface: 297.857  Negative charged surface: 256.283  Volume: 323.875
  Hydrophobic surface: 395.391  Hydrophilic surface: 158.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.