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PUBCHEM-ZINC04824885

 MMsINC code: MMs03175880
Type: Ionized
Formula: C12H14N3O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2c(nc1N)cccc2
InChI:   InChI=1/C12H14N3O4/c13-12-14-6-3-1-2-4-7(6)15(12)11-10(18)9(17)8(5-16)19-11/h1-4,8-11,16-17H,5H2,(H2,13,14)/q-1/t8-,9+,10+,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.261 g/mol  logS: -1.65732  SlogP: -0.2363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614802  Sterimol/B1: 2.96485  Sterimol/B2: 3.07897  Sterimol/B3: 3.59724
  Sterimol/B4: 6.8267  Sterimol/L: 12.077 
 
 Surface and Volume Properties
  Accessible surface: 442.479  Positive charged surface: 272.021  Negative charged surface: 170.457  Volume: 232
  Hydrophobic surface: 261.401  Hydrophilic surface: 181.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs03175879
PUBCHEM-ZINC04824885