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ASINEX-ZINC04992929

 MMsINC code: MMs00425131
Type: Neutral
Formula: C19H16N4O
SMILES:   Oc1n(nc(c1)-c1c2c(ccc1)cccc2)-c1nc(cc(n1)C)C
InChI:   InChI=1/C19H16N4O/c1-12-10-13(2)21-19(20-12)23-18(24)11-17(22-23)16-9-5-7-14-6-3-4-8-15(14)16/h3-11,24H,1-2H3

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Potential Energy
Epot(MMFF94)=111.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.364 g/mol  logS: -5.89254  SlogP: 3.80494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557913  Sterimol/B1: 2.84452  Sterimol/B2: 3.65624  Sterimol/B3: 4.26215
  Sterimol/B4: 6.19969  Sterimol/L: 16.0149 
 
 Surface and Volume Properties
  Accessible surface: 582.169  Positive charged surface: 334.609  Negative charged surface: 236.461  Volume: 305.5
  Hydrophobic surface: 507.269  Hydrophilic surface: 74.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.