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ENAMINE-ZINC04977299

 MMsINC code: MMs01570909
Type: Tautomer
Formula: C18H16ClN3O3
SMILES:   Clc1ccc(N\N=C\2/c3c(N(C(C)C)C/2=O)cccc3)cc1C(O)=O
InChI:   InChI=1/C18H16ClN3O3/c1-10(2)22-15-6-4-3-5-12(15)16(17(22)23)21-20-11-7-8-14(19)13(9-11)18(24)25/h3-10,20H,1-2H3,(H,24,25)/b21-16-

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Potential Energy
Epot(MMFF94)=99.3085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.797 g/mol  logS: -4.90876  SlogP: 3.6094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289161  Sterimol/B1: 2.32662  Sterimol/B2: 2.37447  Sterimol/B3: 4.87348
  Sterimol/B4: 8.6516  Sterimol/L: 16.0728 
 
 Surface and Volume Properties
  Accessible surface: 596.08  Positive charged surface: 320.43  Negative charged surface: 275.65  Volume: 322.875
  Hydrophobic surface: 426.582  Hydrophilic surface: 169.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs01570908
ENAMINE-ZINC04977299