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IFLAB-ZINC04852907

 MMsINC code: MMs02066017
Type: Neutral
Formula: C12H13BrN2O3
SMILES:   Brc1cc(OC)c2OC3(NC(=O)NC(C3)c2c1)C
InChI:   InChI=1/C12H13BrN2O3/c1-12-5-8(14-11(16)15-12)7-3-6(13)4-9(17-2)10(7)18-12/h3-4,8H,5H2,1-2H3,(H2,14,15,16)/t8-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=10.5912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.151 g/mol  logS: -3.446  SlogP: 2.4058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155222  Sterimol/B1: 2.3005  Sterimol/B2: 3.0341  Sterimol/B3: 5.00337
  Sterimol/B4: 7.69458  Sterimol/L: 10.8643 
 
 Surface and Volume Properties
  Accessible surface: 466.195  Positive charged surface: 277.591  Negative charged surface: 188.604  Volume: 241.375
  Hydrophobic surface: 339.415  Hydrophilic surface: 126.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.