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NCID-ZINC05080730

 MMsINC code: MMs02437288
Type: Neutral
Formula: C14H15N3O2
SMILES:   O(C)c1ccccc1NN=Nc1ccccc1OC
InChI:   InChI=1/C14H15N3O2/c1-18-13-9-5-3-7-11(13)15-17-16-12-8-4-6-10-14(12)19-2/h3-10H,1-2H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=83.3817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.293 g/mol  logS: -3.07573  SlogP: 3.8146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00562823  Sterimol/B1: 2.37132  Sterimol/B2: 2.38355  Sterimol/B3: 2.61843
  Sterimol/B4: 7.32751  Sterimol/L: 14.3998 
 
 Surface and Volume Properties
  Accessible surface: 519.954  Positive charged surface: 348.657  Negative charged surface: 171.297  Volume: 250.75
  Hydrophobic surface: 484.78  Hydrophilic surface: 35.174
 
 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.