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CHEMBLOCK-ZINC00079356

 MMsINC code: MMs00494504
Type: Neutral
Formula: C7H9BrN2O3
SMILES:   BrC1=CN(C(OC)C)C(=O)NC1=O
InChI:   InChI=1/C7H9BrN2O3/c1-4(13-2)10-3-5(8)6(11)9-7(10)12/h3-4H,1-2H3,(H,9,11,12)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-1.74029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.064 g/mol  logS: -1.81672  SlogP: 0.8758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346374  Sterimol/B1: 2.04287  Sterimol/B2: 3.34041  Sterimol/B3: 5.23012
  Sterimol/B4: 5.36502  Sterimol/L: 9.9687 
 
 Surface and Volume Properties
  Accessible surface: 384.341  Positive charged surface: 201.07  Negative charged surface: 183.27  Volume: 180.5
  Hydrophobic surface: 247.035  Hydrophilic surface: 137.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.