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IBS-ZINC00498714

 MMsINC code: MMs01740371
Type: Neutral
Formula: C16H15N3O2
SMILES:   o1nc(nc1C)-c1ccc(nc1OCC)-c1ccccc1
InChI:   InChI=1/C16H15N3O2/c1-3-20-16-13(15-17-11(2)21-19-15)9-10-14(18-16)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=79.4043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.315 g/mol  logS: -5.17009  SlogP: 3.50572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00944855  Sterimol/B1: 2.36776  Sterimol/B2: 2.37509  Sterimol/B3: 2.5125
  Sterimol/B4: 8.49887  Sterimol/L: 16.6314 
 
 Surface and Volume Properties
  Accessible surface: 537.634  Positive charged surface: 320.912  Negative charged surface: 211.314  Volume: 271.625
  Hydrophobic surface: 446.243  Hydrophilic surface: 91.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.