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AURORAFEINCHEMIE-ZINC05278323

 MMsINC code: MMs00473482
Type: Neutral
Formula: C17H19N3O3
SMILES:   o1c2c(nc(nc2NC(C(CC)C)C(O)=O)C)c2c1cccc2
InChI:   InChI=1/C17H19N3O3/c1-4-9(2)13(17(21)22)20-16-15-14(18-10(3)19-16)11-7-5-6-8-12(11)23-15/h5-9,13H,4H2,1-3H3,(H,21,22)(H,18,19,20)/t9-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.357 g/mol  logS: -4.89037  SlogP: 3.59562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109422  Sterimol/B1: 2.47199  Sterimol/B2: 3.06525  Sterimol/B3: 6.05956
  Sterimol/B4: 7.96455  Sterimol/L: 15.2159 
 
 Surface and Volume Properties
  Accessible surface: 573.931  Positive charged surface: 360.471  Negative charged surface: 206.993  Volume: 297.25
  Hydrophobic surface: 407.49  Hydrophilic surface: 166.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00473483
AURORAFEINCHEMIE-ZINC05278323