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NCID-ZINC05045481

 MMsINC code: MMs02431086
Type: Neutral
Formula: C11H14N3O5+
SMILES:   O1C(CO)C(O)C(O)C1N1C=Cc2[n+](cc[nH]2)C1=O
InChI:   InChI=1/C11H13N3O5/c15-5-6-8(16)9(17)10(19-6)14-3-1-7-12-2-4-13(7)11(14)18/h1-4,6,8-10,15-17H,5H2/p+1/t6-,8+,9-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.249 g/mol  logS: 0.22736  SlogP: -2.0044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740557  Sterimol/B1: 2.5252  Sterimol/B2: 3.16768  Sterimol/B3: 3.67247
  Sterimol/B4: 5.91293  Sterimol/L: 13.1877 
 
 Surface and Volume Properties
  Accessible surface: 444.061  Positive charged surface: 342.401  Negative charged surface: 101.659  Volume: 224
  Hydrophobic surface: 190.738  Hydrophilic surface: 253.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.