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ENAMINE-ZINC06650959

 MMsINC code: MMs01691798
Type: Neutral
Formula: C16H15ClN4O2
SMILES:   Clc1ccc(OCC(=O)Nc2n[nH]c3nc(cc(c23)C)C)cc1
InChI:   InChI=1/C16H15ClN4O2/c1-9-7-10(2)18-15-14(9)16(21-20-15)19-13(22)8-23-12-5-3-11(17)4-6-12/h3-7H,8H2,1-2H3,(H2,18,19,20,21,22)

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Potential Energy
Epot(MMFF94)=86.5486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.775 g/mol  logS: -5.52619  SlogP: 3.24564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00559595  Sterimol/B1: 2.31452  Sterimol/B2: 2.51256  Sterimol/B3: 2.52843
  Sterimol/B4: 6.93575  Sterimol/L: 19.7005 
 
 Surface and Volume Properties
  Accessible surface: 582.745  Positive charged surface: 319.353  Negative charged surface: 257.853  Volume: 295.875
  Hydrophobic surface: 464.642  Hydrophilic surface: 118.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.