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IBS-ZINC00488227

 MMsINC code: MMs01737359
Type: Neutral
Formula: C12H12BrN3O3
SMILES:   BrC1=CC(=CN(CCc2[nH]cnc2)C1=O)C(OC)=O
InChI:   InChI=1/C12H12BrN3O3/c1-19-12(18)8-4-10(13)11(17)16(6-8)3-2-9-5-14-7-15-9/h4-7H,2-3H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=52.8447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.15 g/mol  logS: -2.7477  SlogP: 1.23897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249437  Sterimol/B1: 2.35791  Sterimol/B2: 2.58596  Sterimol/B3: 2.97879
  Sterimol/B4: 8.01497  Sterimol/L: 15.5243 
 
 Surface and Volume Properties
  Accessible surface: 510.727  Positive charged surface: 326.319  Negative charged surface: 184.408  Volume: 254.75
  Hydrophobic surface: 396.507  Hydrophilic surface: 114.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01737360
IBS-ZINC00488227