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CHEMBRIDGE-ZINC02816637

 MMsINC code: MMs00718065
Type: Neutral
Formula: C14H9BrCl2N2O2
SMILES:   Brc1cc(C(=O)N\N=C\c2ccc(Cl)cc2Cl)c(O)cc1
InChI:   InChI=1/C14H9BrCl2N2O2/c15-9-2-4-13(20)11(5-9)14(21)19-18-7-8-1-3-10(16)6-12(8)17/h1-7,20H,(H,19,21)/b18-7+

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Potential Energy
Epot(MMFF94)=95.6864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.048 g/mol  logS: -5.73517  SlogP: 4.2254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00118007  Sterimol/B1: 2.18813  Sterimol/B2: 2.23108  Sterimol/B3: 4.55099
  Sterimol/B4: 5.24695  Sterimol/L: 17.6432 
 
 Surface and Volume Properties
  Accessible surface: 549.734  Positive charged surface: 210.541  Negative charged surface: 339.194  Volume: 288.25
  Hydrophobic surface: 450.163  Hydrophilic surface: 99.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.