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CHEMBRIDGE-ZINC02451120

 MMsINC code: MMs00709302
Type: Neutral
Formula: C14H15N3O2
SMILES:   O1c2cc(ccc2OC1)\C=N\CCCn1ccnc1
InChI:   InChI=1/C14H15N3O2/c1(6-17-7-5-16-10-17)4-15-9-12-2-3-13-14(8-12)19-11-18-13/h2-3,5,7-10H,1,4,6,11H2/b15-9+

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Potential Energy
Epot(MMFF94)=47.3276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.293 g/mol  logS: -1.9352  SlogP: 2.3874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615663  Sterimol/B1: 2.89491  Sterimol/B2: 3.07066  Sterimol/B3: 4.51276
  Sterimol/B4: 4.67872  Sterimol/L: 17.4919 
 
 Surface and Volume Properties
  Accessible surface: 515.746  Positive charged surface: 387.954  Negative charged surface: 127.792  Volume: 250.25
  Hydrophobic surface: 405.335  Hydrophilic surface: 110.411
 
 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.