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ENAMINE-ZINC05159584

 MMsINC code: MMs01593628
Type: Neutral
Formula: C15H14BrN3O3
SMILES:   Brc1ccccc1C(=O)N\N=C\c1c(O)c(ncc1CO)C
InChI:   InChI=1/C15H14BrN3O3/c1-9-14(21)12(10(8-20)6-17-9)7-18-19-15(22)11-4-2-3-5-13(11)16/h2-7,20-21H,8H2,1H3,(H,19,22)/b18-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.199 g/mol  logS: -3.09286  SlogP: 2.38072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00646809  Sterimol/B1: 2.39735  Sterimol/B2: 2.46109  Sterimol/B3: 2.51704
  Sterimol/B4: 8.5921  Sterimol/L: 15.8944 
 
 Surface and Volume Properties
  Accessible surface: 560.395  Positive charged surface: 332.04  Negative charged surface: 228.355  Volume: 294.625
  Hydrophobic surface: 414.408  Hydrophilic surface: 145.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.