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PUBCHEM-ZINC05943351

 MMsINC code: MMs03455029
Type: Neutral
Formula: C14H14N4O4
SMILES:   Oc1ccccc1\C=N\NC(=O)C=1N(C)C(=O)N(C)C(=O)C=1
InChI:   InChI=1/C14H14N4O4/c1-17-10(7-12(20)18(2)14(17)22)13(21)16-15-8-9-5-3-4-6-11(9)19/h3-8,19H,1-2H3,(H,16,21)/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.29 g/mol  logS: -2.31763  SlogP: 0.25  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0055275  Sterimol/B1: 2.05404  Sterimol/B2: 2.39735  Sterimol/B3: 2.50225
  Sterimol/B4: 6.9605  Sterimol/L: 17.3624 
 
 Surface and Volume Properties
  Accessible surface: 525.593  Positive charged surface: 357.426  Negative charged surface: 168.167  Volume: 269.625
  Hydrophobic surface: 357.456  Hydrophilic surface: 168.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.