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CHEMBLOCK-ZINC04624550

 MMsINC code: MMs00564476
Type: Neutral
Formula: C17H13F3N4O2
SMILES:   FC(F)(F)c1ccc(cc1)-c1nc(on1)C(=O)NCCc1ncccc1
InChI:   InChI=1/C17H13F3N4O2/c18-17(19,20)12-6-4-11(5-7-12)14-23-16(26-24-14)15(25)22-10-8-13-3-1-2-9-21-13/h1-7,9H,8,10H2,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.311 g/mol  logS: -5.11056  SlogP: 3.43437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013022  Sterimol/B1: 2.15216  Sterimol/B2: 3.42341  Sterimol/B3: 3.71975
  Sterimol/B4: 4.03775  Sterimol/L: 21.0954 
 
 Surface and Volume Properties
  Accessible surface: 608.564  Positive charged surface: 300.03  Negative charged surface: 308.535  Volume: 303
  Hydrophobic surface: 387.924  Hydrophilic surface: 220.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.