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ASINEX-ZINC00818235

 MMsINC code: MMs00179736
Type: Neutral
Formula: C17H19N3O2
SMILES:   O(CC(O)Cn1c2c(nc1C)cccc2)c1ccc(N)cc1
InChI:   InChI=1/C17H19N3O2/c1-12-19-16-4-2-3-5-17(16)20(12)10-14(21)11-22-15-8-6-13(18)7-9-15/h2-9,14,21H,10-11,18H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.358 g/mol  logS: -3.05394  SlogP: 2.63322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535774  Sterimol/B1: 2.28068  Sterimol/B2: 3.64904  Sterimol/B3: 3.99094
  Sterimol/B4: 8.11615  Sterimol/L: 17.6102 
 
 Surface and Volume Properties
  Accessible surface: 560.512  Positive charged surface: 348.006  Negative charged surface: 212.506  Volume: 293.25
  Hydrophobic surface: 435.069  Hydrophilic surface: 125.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.