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CHEMBRIDGE-ZINC04964546

 MMsINC code: MMs00816073
Type: Neutral
Formula: C15H12BrN3O
SMILES:   Brc1cc(cnc1)C(=O)N\N=C/C=C/c1ccccc1
InChI:   InChI=1/C15H12BrN3O/c16-14-9-13(10-17-11-14)15(20)19-18-8-4-7-12-5-2-1-3-6-12/h1-11H,(H,19,20)/b7-4+,18-8-

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Potential Energy
Epot(MMFF94)=95.6282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.185 g/mol  logS: -3.87622  SlogP: 3.2731  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.21212e-07  Sterimol/B1: 2.16565  Sterimol/B2: 2.16635  Sterimol/B3: 2.55543
  Sterimol/B4: 7.27771  Sterimol/L: 17.6262 
 
 Surface and Volume Properties
  Accessible surface: 537.791  Positive charged surface: 253.814  Negative charged surface: 283.978  Volume: 277
  Hydrophobic surface: 439.242  Hydrophilic surface: 98.549
 
 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.