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CHEMBLOCK-ZINC00719741

MMsINC code: MMs00508732

Type: Neutral
Formula: C16H14F3N5O4
SMILES:   FC(F)(F)Oc1ccc(NC(=O)Cn2c3c(nc2)N(C)C(=O)N(C)C3=O)cc1
InChI:   InChI=1/C16H14F3N5O4/c1-22-13-12(14(26)23(2)15(22)27)24(8-20-13)7-11(25)21-9-3-5-10(6-4-9)28-16(17,18)19/h3-6,8H,7H2,1-2H3,(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=39.8252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.313 g/mol  logS: -3.87409  SlogP: 2.7485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936392  Sterimol/B1: 2.52738  Sterimol/B2: 4.70275  Sterimol/B3: 5.55208
  Sterimol/B4: 5.66592  Sterimol/L: 17.688 
 
 Surface and Volume Properties
  Accessible surface: 598.962  Positive charged surface: 363.723  Negative charged surface: 235.239  Volume: 313
  Hydrophobic surface: 358.875  Hydrophilic surface: 240.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1

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Ions/Tautomers related molecules: no related molecules available.