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MAYBRIDGE-ZINC00093203

 MMsINC code: MMs02130624
Type: Neutral
Formula: C16H14ClN3O3
SMILES:   Clc1cc(Oc2ncc(NC=C(C(=O)C)C(=O)C)cc2)cnc1
InChI:   InChI=1/C16H14ClN3O3/c1-10(21)15(11(2)22)9-19-13-3-4-16(20-7-13)23-14-5-12(17)6-18-8-14/h3-9,19H,1-2H3

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Potential Energy
Epot(MMFF94)=109.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.759 g/mol  logS: -2.4529  SlogP: 3.3961  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0402516  Sterimol/B1: 3.30754  Sterimol/B2: 3.93857  Sterimol/B3: 4.60135
  Sterimol/B4: 5.67214  Sterimol/L: 15.775 
 
 Surface and Volume Properties
  Accessible surface: 579.224  Positive charged surface: 315.583  Negative charged surface: 263.641  Volume: 293.75
  Hydrophobic surface: 474.965  Hydrophilic surface: 104.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.