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VITASM-ZINC04676486

 MMsINC code: MMs03955256
Type: Neutral
Formula: C19H15BrN4O2
SMILES:   Brc1cc2[nH]c(nc2nc1)/C(=C/c1cc(OC)c(OCC=C)cc1)/C#N
InChI:   InChI=1/C19H15BrN4O2/c1-3-6-26-16-5-4-12(8-17(16)25-2)7-13(10-21)18-23-15-9-14(20)11-22-19(15)24-18/h3-5,7-9,11H,1,6H2,2H3,(H,22,23,24)/b13-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.259 g/mol  logS: -5.93694  SlogP: 4.35798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217435  Sterimol/B1: 2.2681  Sterimol/B2: 3.26754  Sterimol/B3: 3.45086
  Sterimol/B4: 7.99548  Sterimol/L: 21.5833 
 
 Surface and Volume Properties
  Accessible surface: 656.187  Positive charged surface: 359.83  Negative charged surface: 296.357  Volume: 348.75
  Hydrophobic surface: 467.179  Hydrophilic surface: 189.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.