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PUBCHEM-ZINC02548416

 MMsINC code: MMs02899224
Type: Neutral
Formula: C16H21N3O7
SMILES:   OC(=O)c1cc2ncnc(N(CC(O)C(O)C(O)C(O)CO)C)c2cc1
InChI:   InChI=1/C16H21N3O7/c1-19(5-11(21)13(23)14(24)12(22)6-20)15-9-3-2-8(16(25)26)4-10(9)17-7-18-15/h2-4,7,11-14,20-24H,5-6H2,1H3,(H,25,26)/t11-,12-,13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.358 g/mol  logS: -1.32979  SlogP: -1.7999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613253  Sterimol/B1: 2.10293  Sterimol/B2: 4.07892  Sterimol/B3: 5.53125
  Sterimol/B4: 5.80607  Sterimol/L: 19.3877 
 
 Surface and Volume Properties
  Accessible surface: 598.531  Positive charged surface: 419.258  Negative charged surface: 175.475  Volume: 323
  Hydrophobic surface: 264.883  Hydrophilic surface: 333.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02899225
PUBCHEM-ZINC02548416