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IBS-ZINC05248623

 MMsINC code: MMs01934525
Type: Neutral
Formula: C15H15N3O2
SMILES:   o1nc(nc1CCC)C1=Cc2c(NC1=O)c(ccc2)C
InChI:   InChI=1/C15H15N3O2/c1-3-5-12-16-14(18-20-12)11-8-10-7-4-6-9(2)13(10)17-15(11)19/h4,6-8H,3,5H2,1-2H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=60.9978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.304 g/mol  logS: -3.97562  SlogP: 2.82319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196348  Sterimol/B1: 2.46707  Sterimol/B2: 3.27171  Sterimol/B3: 3.48776
  Sterimol/B4: 5.20968  Sterimol/L: 16.5857 
 
 Surface and Volume Properties
  Accessible surface: 507.751  Positive charged surface: 313.801  Negative charged surface: 193.951  Volume: 254.75
  Hydrophobic surface: 384.839  Hydrophilic surface: 122.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.