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SIAL-ZINC04552379

 MMsINC code: MMs03922571
Type: Neutral
Formula: C12H12ClN3O
SMILES:   Clc1cc(\N=C(/OC)\c2nccn2C)ccc1
InChI:   InChI=1/C12H12ClN3O/c1-16-7-6-14-11(16)12(17-2)15-10-5-3-4-9(13)8-10/h3-8H,1-2H3/b15-12+

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Potential Energy
Epot(MMFF94)=55.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.701 g/mol  logS: -2.74958  SlogP: 3.1574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133266  Sterimol/B1: 3.7146  Sterimol/B2: 3.99624  Sterimol/B3: 4.08716
  Sterimol/B4: 5.98931  Sterimol/L: 12.0508 
 
 Surface and Volume Properties
  Accessible surface: 457.963  Positive charged surface: 315.332  Negative charged surface: 142.632  Volume: 230.375
  Hydrophobic surface: 427.962  Hydrophilic surface: 30.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.