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PUBCHEM-ZINC05504168

 MMsINC code: MMs03290734
Type: Ionized
Formula: C14H16N5O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2N(c3n(cc(n3)C)C(=O)c2nc1)C
InChI:   InChI=1/C14H16N5O5/c1-6-3-18-12(23)8-11(17(2)14(18)16-6)19(5-15-8)13-10(22)9(21)7(4-20)24-13/h3,5,7,9-10,13,20-21H,4H2,1-2H3/q-1/t7-,9+,10-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.312 g/mol  logS: -1.65774  SlogP: -0.69698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663544  Sterimol/B1: 3.68692  Sterimol/B2: 3.98343  Sterimol/B3: 4.20531
  Sterimol/B4: 5.78276  Sterimol/L: 16.1848 
 
 Surface and Volume Properties
  Accessible surface: 520.579  Positive charged surface: 339.639  Negative charged surface: 180.941  Volume: 283.5
  Hydrophobic surface: 303.166  Hydrophilic surface: 217.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  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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Parent related molecule:


MMs03290733
PUBCHEM-ZINC05504168