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PUBCHEM-ZINC00257425

 MMsINC code: MMs02646729
Type: Neutral
Formula: C14H12BrN3O2
SMILES:   Brc1cc(cnc1)C(=O)N\N=C\c1cc(ccc1O)C
InChI:   InChI=1/C14H12BrN3O2/c1-9-2-3-13(19)10(4-9)7-17-18-14(20)11-5-12(15)8-16-6-11/h2-8,19H,1H3,(H,18,20)/b17-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.173 g/mol  logS: -3.48237  SlogP: 2.62202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0036618  Sterimol/B1: 2.11999  Sterimol/B2: 2.39098  Sterimol/B3: 2.50511
  Sterimol/B4: 5.72823  Sterimol/L: 18.064 
 
 Surface and Volume Properties
  Accessible surface: 535.307  Positive charged surface: 293.096  Negative charged surface: 242.211  Volume: 270.875
  Hydrophobic surface: 415.669  Hydrophilic surface: 119.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.