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ASINEX-ZINC04943076

 MMsINC code: MMs00407595
Type: Neutral
Formula: C15H19N3O3
SMILES:   O(CC)c1ccc(Nc2[nH]nc(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C15H19N3O3/c1-4-20-12-8-6-11(7-9-12)16-14-13(10(3)17-18-14)15(19)21-5-2/h6-9H,4-5H2,1-3H3,(H2,16,17,18)

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Potential Energy
Epot(MMFF94)=78.3644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.335 g/mol  logS: -3.15242  SlogP: 3.03712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573847  Sterimol/B1: 2.95422  Sterimol/B2: 4.37016  Sterimol/B3: 4.42584
  Sterimol/B4: 5.55293  Sterimol/L: 16.8571 
 
 Surface and Volume Properties
  Accessible surface: 574.336  Positive charged surface: 367.364  Negative charged surface: 206.972  Volume: 283.125
  Hydrophobic surface: 433.115  Hydrophilic surface: 141.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.