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PUBCHEM-ZINC05442728

 MMsINC code: MMs03270365
Type: Neutral
Formula: C15H19N3O4
SMILES:   O=C1N=C(NC1(C(C)C)C)c1ncc(cc1C(O)=O)COC
InChI:   InChI=1/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.334 g/mol  logS: -2.20027  SlogP: 1.4837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613327  Sterimol/B1: 2.84854  Sterimol/B2: 3.58604  Sterimol/B3: 4.52214
  Sterimol/B4: 6.69867  Sterimol/L: 16.1691 
 
 Surface and Volume Properties
  Accessible surface: 536.661  Positive charged surface: 377.996  Negative charged surface: 158.665  Volume: 285.625
  Hydrophobic surface: 313.604  Hydrophilic surface: 223.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03270366
PUBCHEM-ZINC05442728