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NCID-ZINC05541410

 MMsINC code: MMs02471999
Type: Neutral
Formula: C12H15N3O5
SMILES:   O=C1N=C(N)C=CN1\C(=C\C(OCC)=O)\C(OCC)=O
InChI:   InChI=1/C12H15N3O5/c1-3-19-10(16)7-8(11(17)20-4-2)15-6-5-9(13)14-12(15)18/h5-7H,3-4H2,1-2H3,(H2,13,14,18)/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.268 g/mol  logS: -2.54995  SlogP: 0.303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043067  Sterimol/B1: 2.3191  Sterimol/B2: 2.70023  Sterimol/B3: 4.02559
  Sterimol/B4: 9.26659  Sterimol/L: 15.376 
 
 Surface and Volume Properties
  Accessible surface: 520.507  Positive charged surface: 340.937  Negative charged surface: 179.569  Volume: 250.25
  Hydrophobic surface: 294.801  Hydrophilic surface: 225.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.