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IBS-ZINC02205129

 MMsINC code: MMs01802147
Type: Neutral
Formula: C14H10F3N5O
SMILES:   FC(F)(F)c1cc(NC=2N=CN3C(=NC(=CC3=O)C)N=2)ccc1
InChI:   InChI=1/C14H10F3N5O/c1-8-5-11(23)22-7-18-12(21-13(22)19-8)20-10-4-2-3-9(6-10)14(15,16)17/h2-7H,1H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.5831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.262 g/mol  logS: -4.65364  SlogP: 2.9287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267438  Sterimol/B1: 3.03886  Sterimol/B2: 3.19376  Sterimol/B3: 3.76887
  Sterimol/B4: 5.19516  Sterimol/L: 15.5909 
 
 Surface and Volume Properties
  Accessible surface: 503.258  Positive charged surface: 245.068  Negative charged surface: 258.19  Volume: 257.75
  Hydrophobic surface: 267.487  Hydrophilic surface: 235.771
 
 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.