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CHEMBLOCK-ZINC04593945

 MMsINC code: MMs00560248
Type: Neutral
Formula: C13H8F6N4O
SMILES:   FC(F)(F)C1(NC(=O)n2ncc(c2N1)-c1ccccc1)C(F)(F)F
InChI:   InChI=1/C13H8F6N4O/c14-12(15,16)11(13(17,18)19)21-9-8(7-4-2-1-3-5-7)6-20-23(9)10(24)22-11/h1-6,21H,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.222 g/mol  logS: -4.84834  SlogP: 4.194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11515  Sterimol/B1: 3.14816  Sterimol/B2: 3.64521  Sterimol/B3: 3.7715
  Sterimol/B4: 6.13714  Sterimol/L: 12.4439 
 
 Surface and Volume Properties
  Accessible surface: 469.99  Positive charged surface: 177.152  Negative charged surface: 292.838  Volume: 251.625
  Hydrophobic surface: 217.566  Hydrophilic surface: 252.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.