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CHEMDIV-ZINC02914664

 MMsINC code: MMs00890106
Type: Neutral
Formula: C18H14BrFN4O
SMILES:   Brc1cc(C2n3ncnc3NC(=C2)c2ccc(OC)cc2)c(F)cc1
InChI:   InChI=1/C18H14BrFN4O/c1-25-13-5-2-11(3-6-13)16-9-17(24-18(23-16)21-10-22-24)14-8-12(19)4-7-15(14)20/h2-10,17H,1H3,(H,21,22,23)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=88.7812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.239 g/mol  logS: -5.96735  SlogP: 4.3398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103475  Sterimol/B1: 3.54782  Sterimol/B2: 3.66961  Sterimol/B3: 5.97589
  Sterimol/B4: 7.01402  Sterimol/L: 15.1591 
 
 Surface and Volume Properties
  Accessible surface: 591.415  Positive charged surface: 313.45  Negative charged surface: 277.965  Volume: 323.625
  Hydrophobic surface: 475.512  Hydrophilic surface: 115.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.