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PUBCHEM-ZINC02783388

 MMsINC code: MMs02925142
Type: Neutral
Formula: C15H13F6N3
SMILES:   Fc1ccc(cc1)C1Nc2n(nc(c2)C)C(C1)C(F)(F)C(F)(F)F
InChI:   InChI=1/C15H13F6N3/c1-8-6-13-22-11(9-2-4-10(16)5-3-9)7-12(24(13)23-8)14(17,18)15(19,20)21/h2-6,11-12,22H,7H2,1H3/t11-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.278 g/mol  logS: -4.33586  SlogP: 5.65702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971463  Sterimol/B1: 2.66486  Sterimol/B2: 3.55642  Sterimol/B3: 3.67086
  Sterimol/B4: 8.1596  Sterimol/L: 14.8538 
 
 Surface and Volume Properties
  Accessible surface: 519.645  Positive charged surface: 224.102  Negative charged surface: 295.543  Volume: 274
  Hydrophobic surface: 354.404  Hydrophilic surface: 165.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.