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IFLAB-ZINC05254815

 MMsINC code: MMs02085071
Type: Neutral
Formula: C17H23N5O2
SMILES:   O=C1N(CC(=O)NCC=C)C(n2nc(cc2C)C)=NC(=C1)CCC
InChI:   InChI=1/C17H23N5O2/c1-5-7-14-10-16(24)21(11-15(23)18-8-6-2)17(19-14)22-13(4)9-12(3)20-22/h6,9-10H,2,5,7-8,11H2,1,3-4H3,(H,18,23)

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Potential Energy
Epot(MMFF94)=66.3351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.404 g/mol  logS: -3.05969  SlogP: 1.53244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493411  Sterimol/B1: 2.93367  Sterimol/B2: 3.55619  Sterimol/B3: 4.24725
  Sterimol/B4: 6.62482  Sterimol/L: 17.877 
 
 Surface and Volume Properties
  Accessible surface: 605.075  Positive charged surface: 389.392  Negative charged surface: 215.683  Volume: 326.125
  Hydrophobic surface: 425.269  Hydrophilic surface: 179.806
 
 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.