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PUBCHEM-ZINC00440811

 MMsINC code: MMs02683717
Type: Neutral
Formula: C10H13BrN2O2
SMILES:   Brc1ccc(OC(CC)C(=O)NN)cc1
InChI:   InChI=1/C10H13BrN2O2/c1-2-9(10(14)13-12)15-8-5-3-7(11)4-6-8/h3-6,9H,2,12H2,1H3,(H,13,14)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=88.6277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.13 g/mol  logS: -3.31312  SlogP: 1.5964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133018  Sterimol/B1: 2.47221  Sterimol/B2: 2.84642  Sterimol/B3: 4.21777
  Sterimol/B4: 5.86495  Sterimol/L: 14.2532 
 
 Surface and Volume Properties
  Accessible surface: 447.726  Positive charged surface: 223.819  Negative charged surface: 223.907  Volume: 217.625
  Hydrophobic surface: 295.388  Hydrophilic surface: 152.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.