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CHEMSTAR-ZINC00672584

 MMsINC code: MMs01076167
Type: Neutral
Formula: C16H12BrN3O2
SMILES:   Brc1cc(ccc1OC)C(=O)N\N=C\c1ccc(cc1)C#N
InChI:   InChI=1/C16H12BrN3O2/c1-22-15-7-6-13(8-14(15)17)16(21)20-19-10-12-4-2-11(9-18)3-5-12/h2-8,10H,1H3,(H,20,21)/b19-10+

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Potential Energy
Epot(MMFF94)=97.6107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.195 g/mol  logS: -5.02985  SlogP: 3.09328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00189657  Sterimol/B1: 2.37411  Sterimol/B2: 2.37599  Sterimol/B3: 3.6189
  Sterimol/B4: 5.66096  Sterimol/L: 20.5933 
 
 Surface and Volume Properties
  Accessible surface: 584.612  Positive charged surface: 294.815  Negative charged surface: 289.797  Volume: 297.125
  Hydrophobic surface: 428.716  Hydrophilic surface: 155.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.