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PUBCHEM-ZINC06504945

 MMsINC code: MMs03774031
Type: Neutral
Formula: C11H15N3O5
SMILES:   O1C2(COC(C2O)C1N1C=C(C)C(=NC1=O)N)CO
InChI:   InChI=1/C11H15N3O5/c1-5-2-14(10(17)13-8(5)12)9-6-7(16)11(3-15,19-9)4-18-6/h2,6-7,9,15-16H,3-4H2,1H3,(H2,12,13,17)/t6-,7+,9+,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.257 g/mol  logS: -0.58338  SlogP: -1.4699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867116  Sterimol/B1: 2.98384  Sterimol/B2: 3.37808  Sterimol/B3: 3.58923
  Sterimol/B4: 6.67012  Sterimol/L: 12.1949 
 
 Surface and Volume Properties
  Accessible surface: 444.123  Positive charged surface: 316.147  Negative charged surface: 127.976  Volume: 231.25
  Hydrophobic surface: 208.464  Hydrophilic surface: 235.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.