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PUBCHEM-ZINC05605222

 MMsINC code: MMs03322449
Type: Neutral
Formula: C13H10BrN3O3
SMILES:   Brc1cc(\C=N\NC(=O)c2ccncc2)c(O)cc1O
InChI:   InChI=1/C13H10BrN3O3/c14-10-5-9(11(18)6-12(10)19)7-16-17-13(20)8-1-3-15-4-2-8/h1-7,18-19H,(H,17,20)/b16-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.145 g/mol  logS: -2.6465  SlogP: 2.0192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00278892  Sterimol/B1: 2.10171  Sterimol/B2: 2.32841  Sterimol/B3: 2.57566
  Sterimol/B4: 5.76838  Sterimol/L: 16.523 
 
 Surface and Volume Properties
  Accessible surface: 510.446  Positive charged surface: 288.155  Negative charged surface: 222.291  Volume: 258.375
  Hydrophobic surface: 350.213  Hydrophilic surface: 160.233
 
 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.