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IFLAB-ZINC05254657

 MMsINC code: MMs02085003
Type: Neutral
Formula: C16H23N5O2
SMILES:   O=C1N(CC(=O)NCCC)C(n2nc(cc2C)C)=NC(C)=C1C
InChI:   InChI=1/C16H23N5O2/c1-6-7-17-14(22)9-20-15(23)12(4)13(5)18-16(20)21-11(3)8-10(2)19-21/h8H,6-7,9H2,1-5H3,(H,17,22)

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Potential Energy
Epot(MMFF94)=74.1758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.393 g/mol  logS: -2.3924  SlogP: 1.36634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756765  Sterimol/B1: 2.22207  Sterimol/B2: 3.91017  Sterimol/B3: 4.66705
  Sterimol/B4: 7.62795  Sterimol/L: 15.6439 
 
 Surface and Volume Properties
  Accessible surface: 573.358  Positive charged surface: 389.853  Negative charged surface: 183.505  Volume: 311.5
  Hydrophobic surface: 459.664  Hydrophilic surface: 113.694
 
 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.