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PUBCHEM-ZINC02548416

 MMsINC code: MMs02899225
Type: Ionized
Formula: C16H20N3O7-
SMILES:   OC(C(O)C(O)CO)C(O)CN(C)c1ncnc2c1ccc(c2)C(=O)[O-]
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)/p-1/t11-,12-,13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.35 g/mol  logS: -1.59024  SlogP: -3.1346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111631  Sterimol/B1: 2.07218  Sterimol/B2: 2.34963  Sterimol/B3: 5.79878
  Sterimol/B4: 7.04914  Sterimol/L: 18.2329 
 
 Surface and Volume Properties
  Accessible surface: 586.19  Positive charged surface: 378.315  Negative charged surface: 203.395  Volume: 320.75
  Hydrophobic surface: 280.052  Hydrophilic surface: 306.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 2  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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MMs02899224
PUBCHEM-ZINC02548416