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ENAMINE-ZINC05695407

 MMsINC code: MMs01634733
Type: Neutral
Formula: C17H14N4O4
SMILES:   Oc1c(O)c(O)ccc1\C=N\NC(=O)c1[nH]nc(c1)-c1ccccc1
InChI:   InChI=1/C17H14N4O4/c22-14-7-6-11(15(23)16(14)24)9-18-21-17(25)13-8-12(19-20-13)10-4-2-1-3-5-10/h1-9,22-24H,(H,19,20)(H,21,25)/b18-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.323 g/mol  logS: -3.43644  SlogP: 1.9574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00187389  Sterimol/B1: 2.12017  Sterimol/B2: 2.30349  Sterimol/B3: 3.69866
  Sterimol/B4: 4.68739  Sterimol/L: 20.6866 
 
 Surface and Volume Properties
  Accessible surface: 597.73  Positive charged surface: 349.494  Negative charged surface: 248.236  Volume: 302.5
  Hydrophobic surface: 332.902  Hydrophilic surface: 264.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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.