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PUBCHEM-ZINC04824901

 MMsINC code: MMs03175893
Type: Neutral
Formula: C13H17N3O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2c(nc1NC)cccc2
InChI:   InChI=1/C13H17N3O4/c1-14-13-15-7-4-2-3-5-8(7)16(13)12-11(19)10(18)9(6-17)20-12/h2-5,9-12,17-19H,6H2,1H3,(H,14,15)/t9-,10+,11-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.296 g/mol  logS: -1.66138  SlogP: -0.215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947966  Sterimol/B1: 3.34054  Sterimol/B2: 3.40287  Sterimol/B3: 3.44179
  Sterimol/B4: 7.7227  Sterimol/L: 12.5246 
 
 Surface and Volume Properties
  Accessible surface: 471.895  Positive charged surface: 355.184  Negative charged surface: 116.711  Volume: 251.25
  Hydrophobic surface: 310.105  Hydrophilic surface: 161.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.