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CHEMBRIDGE-ZINC04977922

 MMsINC code: MMs00816781
Type: Neutral
Formula: C16H10BrN3O
SMILES:   Brc1cc(ccc1O)\C=C(\C#N)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C16H10BrN3O/c17-12-8-10(5-6-15(12)21)7-11(9-18)16-19-13-3-1-2-4-14(13)20-16/h1-8,21H,(H,19,20)/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.18 g/mol  logS: -4.99908  SlogP: 4.09518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013535  Sterimol/B1: 2.81095  Sterimol/B2: 3.1815  Sterimol/B3: 4.37593
  Sterimol/B4: 4.42275  Sterimol/L: 16.6372 
 
 Surface and Volume Properties
  Accessible surface: 524.536  Positive charged surface: 244.26  Negative charged surface: 280.276  Volume: 276.375
  Hydrophobic surface: 396.644  Hydrophilic surface: 127.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.