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PUBCHEM-ZINC04830572

 MMsINC code: MMs03176729
Type: Neutral
Formula: C14H19N3O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2cc(C)c(cc2nc1N)C
InChI:   InChI=1/C14H19N3O4/c1-6-3-8-9(4-7(6)2)17(14(15)16-8)13-12(20)11(19)10(5-18)21-13/h3-4,10-13,18-20H,5H2,1-2H3,(H2,15,16)/t10-,11+,12+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.323 g/mol  logS: -2.53364  SlogP: -0.05766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725161  Sterimol/B1: 2.92916  Sterimol/B2: 3.85758  Sterimol/B3: 5.47085
  Sterimol/B4: 6.00717  Sterimol/L: 13.0944 
 
 Surface and Volume Properties
  Accessible surface: 481.24  Positive charged surface: 334.723  Negative charged surface: 146.516  Volume: 266.75
  Hydrophobic surface: 265.652  Hydrophilic surface: 215.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03176730
PUBCHEM-ZINC04830572