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ENAMINE-ZINC05271675

 MMsINC code: MMs01606858
Type: Neutral
Formula: C18H13N3O4
SMILES:   O=C1N(COC(=O)c2nc3n(c2)C=CC(=C3)C)C(=O)c2c1cccc2
InChI:   InChI=1/C18H13N3O4/c1-11-6-7-20-9-14(19-15(20)8-11)18(24)25-10-21-16(22)12-4-2-3-5-13(12)17(21)23/h2-9H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.319 g/mol  logS: -3.53046  SlogP: 2.1812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936229  Sterimol/B1: 2.48882  Sterimol/B2: 4.37639  Sterimol/B3: 5.11909
  Sterimol/B4: 5.64162  Sterimol/L: 17.3291 
 
 Surface and Volume Properties
  Accessible surface: 567.019  Positive charged surface: 316.295  Negative charged surface: 250.725  Volume: 300.75
  Hydrophobic surface: 418.705  Hydrophilic surface: 148.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.