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ENAMINE-ZINC05070703

 MMsINC code: MMs01582487
Type: Neutral
Formula: C15H14N4O
SMILES:   Oc1ccccc1/C(=N\Nc1[nH]c2c(n1)cccc2)/C
InChI:   InChI=1/C15H14N4O/c1-10(11-6-2-5-9-14(11)20)18-19-15-16-12-7-3-4-8-13(12)17-15/h2-9,20H,1H3,(H2,16,17,19)/b18-10+

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Potential Energy
Epot(MMFF94)=79.7662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.304 g/mol  logS: -3.97256  SlogP: 3.1046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00416154  Sterimol/B1: 1.969  Sterimol/B2: 2.10523  Sterimol/B3: 2.50603
  Sterimol/B4: 7.17484  Sterimol/L: 16.5727 
 
 Surface and Volume Properties
  Accessible surface: 504.934  Positive charged surface: 303.761  Negative charged surface: 201.173  Volume: 256.5
  Hydrophobic surface: 392.667  Hydrophilic surface: 112.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.