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VITASM-ZINC04784664

 MMsINC code: MMs03965609
Type: Neutral
Formula: C15H13BrN2O2
SMILES:   Brc1cc(C)c(O)c(c1)\C=N\NC(=O)c1ccccc1
InChI:   InChI=1/C15H13BrN2O2/c1-10-7-13(16)8-12(14(10)19)9-17-18-15(20)11-5-3-2-4-6-11/h2-9,19H,1H3,(H,18,20)/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.185 g/mol  logS: -4.42706  SlogP: 3.22702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0038105  Sterimol/B1: 2.0797  Sterimol/B2: 2.12198  Sterimol/B3: 2.5059
  Sterimol/B4: 7.38172  Sterimol/L: 16.9269 
 
 Surface and Volume Properties
  Accessible surface: 537.289  Positive charged surface: 264.927  Negative charged surface: 272.362  Volume: 277.25
  Hydrophobic surface: 442.278  Hydrophilic surface: 95.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.