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CHEMSTAR-ZINC01709474

 MMsINC code: MMs01079067
Type: Neutral
Formula: C14H11BrN2O
SMILES:   Brc1ccc(cc1)\C=N\N=C\c1ccccc1O
InChI:   InChI=1/C14H11BrN2O/c15-13-7-5-11(6-8-13)9-16-17-10-12-3-1-2-4-14(12)18/h1-10,18H/b16-9+,17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.159 g/mol  logS: -4.22134  SlogP: 3.6077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00135116  Sterimol/B1: 2.1659  Sterimol/B2: 2.20551  Sterimol/B3: 2.8907
  Sterimol/B4: 4.90708  Sterimol/L: 17.8143 
 
 Surface and Volume Properties
  Accessible surface: 514.542  Positive charged surface: 257.509  Negative charged surface: 257.033  Volume: 253.5
  Hydrophobic surface: 431.166  Hydrophilic surface: 83.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.