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ASINEX-ZINC00359972

 MMsINC code: MMs00124060
Type: Neutral
Formula: C17H23N7O
SMILES:   O(CCN(C#N)c1nc(nc(n1)NCC)NC(C)C)c1ccccc1
InChI:   InChI=1/C17H23N7O/c1-4-19-15-21-16(20-13(2)3)23-17(22-15)24(12-18)10-11-25-14-8-6-5-7-9-14/h5-9,13H,4,10-11H2,1-3H3,(H2,19,20,21,22,23)

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Potential Energy
Epot(MMFF94)=-45.4094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.419 g/mol  logS: -5.03543  SlogP: 2.49018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115985  Sterimol/B1: 1.969  Sterimol/B2: 3.68423  Sterimol/B3: 5.28686
  Sterimol/B4: 9.62828  Sterimol/L: 16.5587 
 
 Surface and Volume Properties
  Accessible surface: 654.508  Positive charged surface: 450.404  Negative charged surface: 204.104  Volume: 341.5
  Hydrophobic surface: 443.637  Hydrophilic surface: 210.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.