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ENAMINE-ZINC03453385

 MMsINC code: MMs01452183
Type: Neutral
Formula: C13H12ClN3O3
SMILES:   Clc1n(nc(C)c1C(OCC(=O)N)=O)-c1ccccc1
InChI:   InChI=1/C13H12ClN3O3/c1-8-11(13(19)20-7-10(15)18)12(14)17(16-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,15,18)

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Potential Energy
Epot(MMFF94)=74.1699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.71 g/mol  logS: -3.55802  SlogP: 1.47622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366776  Sterimol/B1: 2.37588  Sterimol/B2: 2.96028  Sterimol/B3: 4.21705
  Sterimol/B4: 7.53448  Sterimol/L: 16.1626 
 
 Surface and Volume Properties
  Accessible surface: 516.935  Positive charged surface: 262.679  Negative charged surface: 254.256  Volume: 256.25
  Hydrophobic surface: 359.522  Hydrophilic surface: 157.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.