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PUBCHEM-ZINC04534331

 MMsINC code: MMs03131000
Type: Ionized
Formula: C18H20N5O5-
SMILES:   O1C(CO)C(O)C(O)C([O-])C1n1c2ncnc(NCc3ccccc3)c2nc1
InChI:   InChI=1/C18H20N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-12-16(20-8-21-17(12)23)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-26H,6-7H2,(H,19,20,21)/q-1/t11-,13+,14+,15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.388 g/mol  logS: -2.67514  SlogP: 0.2109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776185  Sterimol/B1: 3.06477  Sterimol/B2: 3.40399  Sterimol/B3: 5.09787
  Sterimol/B4: 5.97269  Sterimol/L: 17.8323 
 
 Surface and Volume Properties
  Accessible surface: 615.934  Positive charged surface: 406.259  Negative charged surface: 209.675  Volume: 344.5
  Hydrophobic surface: 382.973  Hydrophilic surface: 232.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 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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Parent related molecule:


MMs03130999
PUBCHEM-ZINC04534331