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PUBCHEM-ZINC06536814

 MMsINC code: MMs03787587
Type: Ionized
Formula: C14H13N4O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(c2nc1)-c1occc1
InChI:   InChI=1/C14H13N4O5/c19-4-8-11(20)12(21)14(23-8)18-6-17-10-9(7-2-1-3-22-7)15-5-16-13(10)18/h1-3,5-6,8,11-12,14,19-20H,4H2/q-1/t8-,11-,12-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=63.4195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.281 g/mol  logS: -2.96469  SlogP: 0.2315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501765  Sterimol/B1: 3.50006  Sterimol/B2: 3.55471  Sterimol/B3: 3.89033
  Sterimol/B4: 6.07916  Sterimol/L: 15.6207 
 
 Surface and Volume Properties
  Accessible surface: 513.655  Positive charged surface: 311.523  Negative charged surface: 202.132  Volume: 266.375
  Hydrophobic surface: 309.545  Hydrophilic surface: 204.11
 
 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:


MMs03787586
PUBCHEM-ZINC06536814