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CHEMBRIDGE-ZINC04763204

 MMsINC code: MMs00786265
Type: Neutral
Formula: C14H12Br2N2O
SMILES:   Brc1cc(Br)cc(\C=N\N(C)c2ccccc2)c1O
InChI:   InChI=1/C14H12Br2N2O/c1-18(12-5-3-2-4-6-12)17-9-10-7-11(15)8-13(16)14(10)19/h2-9,19H,1H3/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.071 g/mol  logS: -4.90132  SlogP: 4.3875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00603765  Sterimol/B1: 1.969  Sterimol/B2: 2.1286  Sterimol/B3: 2.50613
  Sterimol/B4: 8.10046  Sterimol/L: 15.8122 
 
 Surface and Volume Properties
  Accessible surface: 531.399  Positive charged surface: 228.746  Negative charged surface: 302.653  Volume: 285
  Hydrophobic surface: 491.744  Hydrophilic surface: 39.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.