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PUBCHEM-ZINC00330510

 MMsINC code: MMs02656500
Type: Neutral
Formula: C8H12N4O4
SMILES:   O=C1N(C)C(=O)NC(NC)=C1NC(=O)CO
InChI:   InChI=1/C8H12N4O4/c1-9-6-5(10-4(14)3-13)7(15)12(2)8(16)11-6/h9,13H,3H2,1-2H3,(H,10,14)(H,11,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.208 g/mol  logS: -0.46434  SlogP: -2.335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559071  Sterimol/B1: 2.36873  Sterimol/B2: 2.7137  Sterimol/B3: 2.81348
  Sterimol/B4: 8.37124  Sterimol/L: 12.3564 
 
 Surface and Volume Properties
  Accessible surface: 424.851  Positive charged surface: 329.024  Negative charged surface: 95.8264  Volume: 195
  Hydrophobic surface: 215.143  Hydrophilic surface: 209.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.