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AURORAFEINCHEMIE-ZINC05215277

 MMsINC code: MMs00472903
Type: Neutral
Formula: C16H17N3O3
SMILES:   o1c2c(nc(nc2NC(C(C)C)C(O)=O)C)c2c1cccc2
InChI:   InChI=1/C16H17N3O3/c1-8(2)12(16(20)21)19-15-14-13(17-9(3)18-15)10-6-4-5-7-11(10)22-14/h4-8,12H,1-3H3,(H,20,21)(H,17,18,19)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.33 g/mol  logS: -4.37515  SlogP: 3.20552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675473  Sterimol/B1: 2.08352  Sterimol/B2: 3.27545  Sterimol/B3: 4.18146
  Sterimol/B4: 8.58584  Sterimol/L: 14.9497 
 
 Surface and Volume Properties
  Accessible surface: 538.605  Positive charged surface: 337.561  Negative charged surface: 194.957  Volume: 280.75
  Hydrophobic surface: 369.896  Hydrophilic surface: 168.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00472904
AURORAFEINCHEMIE-ZINC05215277