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MAYBRIDGE-ZINC00134061

 MMsINC code: MMs02137935
Type: Neutral
Formula: C12H12ClN3O
SMILES:   Clc1ccc(cc1)C(n1ccnc1)NC(=O)C
InChI:   InChI=1/C12H12ClN3O/c1-9(17)15-12(16-7-6-14-8-16)10-2-4-11(13)5-3-10/h2-8,12H,1H3,(H,15,17)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=31.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.701 g/mol  logS: -2.44596  SlogP: 2.315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227998  Sterimol/B1: 2.37818  Sterimol/B2: 3.45395  Sterimol/B3: 3.82744
  Sterimol/B4: 8.25945  Sterimol/L: 13.2844 
 
 Surface and Volume Properties
  Accessible surface: 460.743  Positive charged surface: 246.21  Negative charged surface: 214.533  Volume: 231.5
  Hydrophobic surface: 386.013  Hydrophilic surface: 74.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.