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PUBCHEM-ZINC01442864

 MMsINC code: MMs02806149
Type: Neutral
Formula: C10H14N2O3
SMILES:   O(C)c1c(OC)cc(cc1OC)C(N)=N
InChI:   InChI=1/C10H14N2O3/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H3,11,12)

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Potential Energy
Epot(MMFF94)=70.3867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.233 g/mol  logS: -1.9889  SlogP: 0.99647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518523  Sterimol/B1: 2.30284  Sterimol/B2: 2.90644  Sterimol/B3: 4.19766
  Sterimol/B4: 6.74581  Sterimol/L: 10.7392 
 
 Surface and Volume Properties
  Accessible surface: 424.478  Positive charged surface: 345.611  Negative charged surface: 78.8673  Volume: 201.125
  Hydrophobic surface: 292.141  Hydrophilic surface: 132.337
 
 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


MMs02806150
PUBCHEM-ZINC01442864