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NANOSIN-ZINC04751084

 MMsINC code: MMs02212079
Type: Neutral
Formula: C15H12BrClN2O2
SMILES:   Brc1cc(C(=O)N\N=C(\C)/c2ccc(Cl)cc2)c(O)cc1
InChI:   InChI=1/C15H12BrClN2O2/c1-9(10-2-5-12(17)6-3-10)18-19-15(21)13-8-11(16)4-7-14(13)20/h2-8,20H,1H3,(H,19,21)/b18-9+

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Potential Energy
Epot(MMFF94)=97.1797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.63 g/mol  logS: -5.30704  SlogP: 3.9621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00410868  Sterimol/B1: 2.23601  Sterimol/B2: 2.52176  Sterimol/B3: 3.39346
  Sterimol/B4: 6.43598  Sterimol/L: 17.5998 
 
 Surface and Volume Properties
  Accessible surface: 558.001  Positive charged surface: 220.224  Negative charged surface: 337.777  Volume: 291.625
  Hydrophobic surface: 463.323  Hydrophilic surface: 94.678
 
 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.