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PUBCHEM-ZINC00569113

 MMsINC code: MMs02705731
Type: Neutral
Formula: C14H12ClN3O2
SMILES:   Clc1cc(C)c(O)c(c1)\C=N\NC(=O)c1ccncc1
InChI:   InChI=1/C14H12ClN3O2/c1-9-6-12(15)7-11(13(9)19)8-17-18-14(20)10-2-4-16-5-3-10/h2-8,19H,1H3,(H,18,20)/b17-8+

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Potential Energy
Epot(MMFF94)=82.4094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.722 g/mol  logS: -2.81282  SlogP: 2.51292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00418727  Sterimol/B1: 2.07228  Sterimol/B2: 2.11949  Sterimol/B3: 2.50585
  Sterimol/B4: 7.13862  Sterimol/L: 16.0061 
 
 Surface and Volume Properties
  Accessible surface: 512.571  Positive charged surface: 303.954  Negative charged surface: 208.617  Volume: 259.375
  Hydrophobic surface: 401.786  Hydrophilic surface: 110.785
 
 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.