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PUBCHEM-ZINC01073969

 MMsINC code: MMs02764530
Type: Neutral
Formula: C19H15BrN2O2
SMILES:   Brc1cc(C(=O)N\N=C\c2cc3c(cc2)cccc3)c(OC)cc1
InChI:   InChI=1/C19H15BrN2O2/c1-24-18-9-8-16(20)11-17(18)19(23)22-21-12-13-6-7-14-4-2-3-5-15(14)10-13/h2-12H,1H3,(H,22,23)/b21-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.245 g/mol  logS: -6.5568  SlogP: 4.3748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00160657  Sterimol/B1: 2.37275  Sterimol/B2: 2.37734  Sterimol/B3: 2.54122
  Sterimol/B4: 8.94049  Sterimol/L: 18.5446 
 
 Surface and Volume Properties
  Accessible surface: 616.007  Positive charged surface: 314.384  Negative charged surface: 290.551  Volume: 328.625
  Hydrophobic surface: 543.278  Hydrophilic surface: 72.729
 
 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.