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ASINEX-ZINC04575275

 MMsINC code: MMs00353184
Type: Neutral
Formula: C14H19N3O2
SMILES:   O(C)c1cc(ccc1OC)C(n1nc(cc1N)C)C
InChI:   InChI=1/C14H19N3O2/c1-9-7-14(15)17(16-9)10(2)11-5-6-12(18-3)13(8-11)19-4/h5-8,10H,15H2,1-4H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=89.4234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.325 g/mol  logS: -2.25633  SlogP: 2.49572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168607  Sterimol/B1: 2.34765  Sterimol/B2: 2.49348  Sterimol/B3: 5.42528
  Sterimol/B4: 7.15677  Sterimol/L: 12.9402 
 
 Surface and Volume Properties
  Accessible surface: 521.51  Positive charged surface: 390.424  Negative charged surface: 131.086  Volume: 262.625
  Hydrophobic surface: 425.395  Hydrophilic surface: 96.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.