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IFLAB-ZINC03946981

 MMsINC code: MMs02007156
Type: Neutral
Formula: C14H15ClN4O3
SMILES:   ClC=1C(=O)NN=CC=1N\N=C\c1cc(OC)c(OCC)cc1
InChI:   InChI=1/C14H15ClN4O3/c1-3-22-11-5-4-9(6-12(11)21-2)7-16-18-10-8-17-19-14(20)13(10)15/h4-8H,3H2,1-2H3,(H2,18,19,20)/b16-7+

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Potential Energy
Epot(MMFF94)=133.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.752 g/mol  logS: -3.57387  SlogP: 1.6923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00736531  Sterimol/B1: 2.37716  Sterimol/B2: 2.38095  Sterimol/B3: 2.57014
  Sterimol/B4: 7.96029  Sterimol/L: 16.4428 
 
 Surface and Volume Properties
  Accessible surface: 556.484  Positive charged surface: 374.782  Negative charged surface: 181.703  Volume: 284.25
  Hydrophobic surface: 346.537  Hydrophilic surface: 209.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02007157
IFLAB-ZINC03946981