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ENAMINE-ZINC00055609

 MMsINC code: MMs01222644
Type: Neutral
Formula: C19H18N4O2
SMILES:   Oc1cc(O)c(cc1-c1n[nH]cc1-c1nc2c(n1C)cccc2)CC
InChI:   InChI=1/C19H18N4O2/c1-3-11-8-12(17(25)9-16(11)24)18-13(10-20-22-18)19-21-14-6-4-5-7-15(14)23(19)2/h4-10,24-25H,3H2,1-2H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=77.2838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.379 g/mol  logS: -5.16726  SlogP: 3.96317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155401  Sterimol/B1: 2.34818  Sterimol/B2: 3.12476  Sterimol/B3: 4.72426
  Sterimol/B4: 9.97902  Sterimol/L: 12.9231 
 
 Surface and Volume Properties
  Accessible surface: 554.218  Positive charged surface: 351.564  Negative charged surface: 202.654  Volume: 322.625
  Hydrophobic surface: 363.724  Hydrophilic surface: 190.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.