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PUBCHEM-ZINC05355644

 MMsINC code: MMs03246866
Type: Neutral
Formula: C15H15N3O2
SMILES:   O(C(OC)(n1nnc2c1cccc2)c1ccccc1)C
InChI:   InChI=1/C15H15N3O2/c1-19-15(20-2,12-8-4-3-5-9-12)18-14-11-7-6-10-13(14)16-17-18/h3-11H,1-2H3

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Potential Energy
Epot(MMFF94)=85.3171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.304 g/mol  logS: -3.21577  SlogP: 2.6942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287864  Sterimol/B1: 2.28191  Sterimol/B2: 3.07894  Sterimol/B3: 5.38396
  Sterimol/B4: 6.92917  Sterimol/L: 12.9954 
 
 Surface and Volume Properties
  Accessible surface: 476.123  Positive charged surface: 295.335  Negative charged surface: 180.788  Volume: 261.75
  Hydrophobic surface: 425.824  Hydrophilic surface: 50.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.