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NCID-ZINC04523117

 MMsINC code: MMs02389593
Type: Neutral
Formula: C14H15N3O2
SMILES:   O(C)c1cc(N)c(OC)cc1N=Nc1ccccc1
InChI:   InChI=1/C14H15N3O2/c1-18-13-9-12(14(19-2)8-11(13)15)17-16-10-6-4-3-5-7-10/h3-9H,15H2,1-2H3/b17-16+

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Potential Energy
Epot(MMFF94)=92.4683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.293 g/mol  logS: -3.09932  SlogP: 3.7014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00781595  Sterimol/B1: 2.37679  Sterimol/B2: 2.37724  Sterimol/B3: 2.45333
  Sterimol/B4: 9.71912  Sterimol/L: 14.8485 
 
 Surface and Volume Properties
  Accessible surface: 514.065  Positive charged surface: 369.672  Negative charged surface: 144.394  Volume: 251.25
  Hydrophobic surface: 445.707  Hydrophilic surface: 68.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.