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IFLAB-ZINC04276175

 MMsINC code: MMs02034800
Type: Neutral
Formula: C19H14N4O4
SMILES:   o1c(nnc1NC(=O)c1ccc(N2C(=O)CCC2=O)cc1)-c1ccccc1
InChI:   InChI=1/C19H14N4O4/c24-15-10-11-16(25)23(15)14-8-6-12(7-9-14)17(26)20-19-22-21-18(27-19)13-4-2-1-3-5-13/h1-9H,10-11H2,(H,20,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.345 g/mol  logS: -6.31973  SlogP: 2.6423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124484  Sterimol/B1: 3.43815  Sterimol/B2: 3.66266  Sterimol/B3: 3.81689
  Sterimol/B4: 5.29629  Sterimol/L: 20.8124 
 
 Surface and Volume Properties
  Accessible surface: 618.955  Positive charged surface: 323.356  Negative charged surface: 295.599  Volume: 322.875
  Hydrophobic surface: 419.391  Hydrophilic surface: 199.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.