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ASINEX-ZINC02943119

 MMsINC code: MMs00281603
Type: Neutral
Formula: C10H11BrN2O
SMILES:   Brc1ccc(nc1)NC(=O)CCC=C
InChI:   InChI=1/C10H11BrN2O/c1-2-3-4-10(14)13-9-6-5-8(11)7-12-9/h2,5-7H,1,3-4H2,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=29.4967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.115 g/mol  logS: -2.61745  SlogP: 2.7488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218005  Sterimol/B1: 2.22043  Sterimol/B2: 3.15276  Sterimol/B3: 3.66216
  Sterimol/B4: 4.14916  Sterimol/L: 15.9634 
 
 Surface and Volume Properties
  Accessible surface: 450.198  Positive charged surface: 239.684  Negative charged surface: 210.514  Volume: 212.125
  Hydrophobic surface: 335.952  Hydrophilic surface: 114.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.