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NCID-ZINC01724842

 MMsINC code: MMs02348769
Type: Neutral
Formula: C17H24N6O3
SMILES:   O1CCN(CC1)C(=O)COc1ccc(N2C(N=C(N=C2N)N)(C)C)cc1
InChI:   InChI=1/C17H24N6O3/c1-17(2)21-15(18)20-16(19)23(17)12-3-5-13(6-4-12)26-11-14(24)22-7-9-25-10-8-22/h3-6H,7-11H2,1-2H3,(H4,18,19,20,21)

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Potential Energy
Epot(MMFF94)=41.6642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.418 g/mol  logS: -3.21991  SlogP: 0.1097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709535  Sterimol/B1: 2.38776  Sterimol/B2: 4.23571  Sterimol/B3: 4.99579
  Sterimol/B4: 6.82706  Sterimol/L: 18.3625 
 
 Surface and Volume Properties
  Accessible surface: 619.904  Positive charged surface: 463.641  Negative charged surface: 156.262  Volume: 338.875
  Hydrophobic surface: 374.533  Hydrophilic surface: 245.371
 
 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.