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CHEMBRIDGE-ZINC00440556

 MMsINC code: MMs00615966
Type: Neutral
Formula: C15H15N3O
SMILES:   Oc1ccccc1NCc1nc2c(n1C)cccc2
InChI:   InChI=1/C15H15N3O/c1-18-13-8-4-2-6-11(13)17-15(18)10-16-12-7-3-5-9-14(12)19/h2-9,16,19H,10H2,1H3

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Potential Energy
Epot(MMFF94)=62.5379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.305 g/mol  logS: -2.73282  SlogP: 3.5166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085827  Sterimol/B1: 2.16696  Sterimol/B2: 3.05765  Sterimol/B3: 4.16893
  Sterimol/B4: 6.1333  Sterimol/L: 15.794 
 
 Surface and Volume Properties
  Accessible surface: 494.935  Positive charged surface: 312.764  Negative charged surface: 182.171  Volume: 252.625
  Hydrophobic surface: 409.996  Hydrophilic surface: 84.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.