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NCID-ZINC05461152

 MMsINC code: MMs02463887
Type: Neutral
Formula: C15H17N3O5
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)Nc1ccccc1
InChI:   InChI=1/C15H17N3O5/c19-8-10-12(20)13(21)14(23-10)18-7-6-11(17-15(18)22)16-9-4-2-1-3-5-9/h1-7,10,12-14,19-21H,8H2,(H,16,17,22)/t10-,12+,13+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=102.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.317 g/mol  logS: -1.79028  SlogP: -0.1147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412816  Sterimol/B1: 2.92709  Sterimol/B2: 3.82731  Sterimol/B3: 4.04777
  Sterimol/B4: 5.25261  Sterimol/L: 15.7939 
 
 Surface and Volume Properties
  Accessible surface: 537.3  Positive charged surface: 336.406  Negative charged surface: 200.895  Volume: 281.125
  Hydrophobic surface: 327.757  Hydrophilic surface: 209.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.