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PUBCHEM-ZINC02024764

 MMsINC code: MMs02857630
Type: Neutral
Formula: C11H12ClN3O2
SMILES:   ClC=1N=C(n2cc(nc2C=1)CC(OCC)=O)C
InChI:   InChI=1/C11H12ClN3O2/c1-3-17-11(16)4-8-6-15-7(2)13-9(12)5-10(15)14-8/h5-6H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=41.9946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.689 g/mol  logS: -2.64271  SlogP: 1.91487  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0402341  Sterimol/B1: 2.81255  Sterimol/B2: 3.84485  Sterimol/B3: 3.8626
  Sterimol/B4: 5.21105  Sterimol/L: 15.2842 
 
 Surface and Volume Properties
  Accessible surface: 482.815  Positive charged surface: 281.594  Negative charged surface: 201.221  Volume: 225.625
  Hydrophobic surface: 363.272  Hydrophilic surface: 119.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.