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PUBCHEM-ZINC06521197

 MMsINC code: MMs03779600
Type: Neutral
Formula: C12H15N3O4
SMILES:   O1C(C#C)(CO)C(O)CC1N1C=C(C)C(=NC1=O)N
InChI:   InChI=1/C12H15N3O4/c1-3-12(6-16)8(17)4-9(19-12)15-5-7(2)10(13)14-11(15)18/h1,5,8-9,16-17H,4,6H2,2H3,(H2,13,14,18)/t8-,9+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.269 g/mol  logS: -1.41232  SlogP: -0.845392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121856  Sterimol/B1: 2.78205  Sterimol/B2: 3.19407  Sterimol/B3: 4.18395
  Sterimol/B4: 5.12108  Sterimol/L: 12.6989 
 
 Surface and Volume Properties
  Accessible surface: 475.927  Positive charged surface: 300.032  Negative charged surface: 175.895  Volume: 241
  Hydrophobic surface: 266.091  Hydrophilic surface: 209.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.