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CHEMBRIDGE-ZINC04949009

 MMsINC code: MMs00812998
Type: Neutral
Formula: C15H11BrCl2N2O2
SMILES:   Brc1cc(ccc1)C(=O)N\N=C/c1cc(Cl)cc(Cl)c1OC
InChI:   InChI=1/C15H11BrCl2N2O2/c1-22-14-10(6-12(17)7-13(14)18)8-19-20-15(21)9-3-2-4-11(16)5-9/h2-8H,1H3,(H,20,21)/b19-8-

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Potential Energy
Epot(MMFF94)=113.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.075 g/mol  logS: -6.1475  SlogP: 4.5284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903137  Sterimol/B1: 2.3561  Sterimol/B2: 3.41859  Sterimol/B3: 5.34228
  Sterimol/B4: 6.29296  Sterimol/L: 14.8724 
 
 Surface and Volume Properties
  Accessible surface: 553.268  Positive charged surface: 227.936  Negative charged surface: 325.331  Volume: 307.125
  Hydrophobic surface: 471.247  Hydrophilic surface: 82.021
 
 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.