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PUBCHEM-ZINC06585252

 MMsINC code: MMs03809701
Type: Neutral
Formula: C8H10N4O4
SMILES:   O1C(C2OC2C1n1nc(nc1)C(=O)N)CO
InChI:   InChI=1/C8H10N4O4/c9-6(14)7-10-2-12(11-7)8-5-4(16-5)3(1-13)15-8/h2-5,8,13H,1H2,(H2,9,14)/t3-,4-,5-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.192 g/mol  logS: -0.22248  SlogP: -1.8704  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136607  Sterimol/B1: 2.15661  Sterimol/B2: 2.50144  Sterimol/B3: 4.85545
  Sterimol/B4: 5.54662  Sterimol/L: 11.9303 
 
 Surface and Volume Properties
  Accessible surface: 408.464  Positive charged surface: 277.207  Negative charged surface: 131.257  Volume: 186
  Hydrophobic surface: 183.475  Hydrophilic surface: 224.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.