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NCID-ZINC05159244

 MMsINC code: MMs02444931
Type: Neutral
Formula: C14H21N3O9
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NC1OC(CO)C(O)C1O
InChI:   InChI=1/C14H21N3O9/c18-3-5-8(20)10(22)12(25-5)15-7-1-2-17(14(24)16-7)13-11(23)9(21)6(4-19)26-13/h1-2,5-6,8-13,18-23H,3-4H2,(H,15,16,24)/t5-,6-,8+,9+,10+,11+,12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.334 g/mol  logS: 0.46899  SlogP: -4.1982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539938  Sterimol/B1: 2.70291  Sterimol/B2: 2.70635  Sterimol/B3: 4.54834
  Sterimol/B4: 6.36731  Sterimol/L: 16.9817 
 
 Surface and Volume Properties
  Accessible surface: 594.884  Positive charged surface: 441.718  Negative charged surface: 153.166  Volume: 311.375
  Hydrophobic surface: 270.686  Hydrophilic surface: 324.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.