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IBS-ZINC00103352

 MMsINC code: MMs01730002
Type: Neutral
Formula: C15H15N5O2
SMILES:   O(C(=O)c1ccc(Nc2ncnc3n(ncc23)C)cc1)CC
InChI:   InChI=1/C15H15N5O2/c1-3-22-15(21)10-4-6-11(7-5-10)19-13-12-8-18-20(2)14(12)17-9-16-13/h4-9H,3H2,1-2H3,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=71.3891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.318 g/mol  logS: -3.86949  SlogP: 2.6428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156965  Sterimol/B1: 2.50906  Sterimol/B2: 3.32712  Sterimol/B3: 3.6345
  Sterimol/B4: 4.99022  Sterimol/L: 19.2428 
 
 Surface and Volume Properties
  Accessible surface: 551.631  Positive charged surface: 401.654  Negative charged surface: 144.877  Volume: 278.375
  Hydrophobic surface: 406.34  Hydrophilic surface: 145.291
 
 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.