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PUBCHEM-ZINC04982087

 MMsINC code: MMs03187696
Type: Neutral
Formula: C17H14ClN3O2
SMILES:   Clc1cc2nccc(N\N=C\c3cc(OC)c(O)cc3)c2cc1
InChI:   InChI=1/C17H14ClN3O2/c1-23-17-8-11(2-5-16(17)22)10-20-21-14-6-7-19-15-9-12(18)3-4-13(14)15/h2-10,22H,1H3,(H,19,21)/b20-10+

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Potential Energy
Epot(MMFF94)=96.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.771 g/mol  logS: -4.01817  SlogP: 4.0484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00312128  Sterimol/B1: 2.31365  Sterimol/B2: 2.36756  Sterimol/B3: 2.38237
  Sterimol/B4: 7.43582  Sterimol/L: 18.0635 
 
 Surface and Volume Properties
  Accessible surface: 572.779  Positive charged surface: 336.272  Negative charged surface: 230.971  Volume: 296.25
  Hydrophobic surface: 459.388  Hydrophilic surface: 113.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.