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IFLAB-ZINC04377096

 MMsINC code: MMs02050606
Type: Neutral
Formula: C16H11N5O2
SMILES:   o1cccc1C(=O)Nc1cc(ccc1)C1=Nn2c(nnc2)C=C1
InChI:   InChI=1/C16H11N5O2/c22-16(14-5-2-8-23-14)18-12-4-1-3-11(9-12)13-6-7-15-19-17-10-21(15)20-13/h1-10H,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.297 g/mol  logS: -4.36493  SlogP: 2.4026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120865  Sterimol/B1: 2.54287  Sterimol/B2: 2.61415  Sterimol/B3: 2.76622
  Sterimol/B4: 8.93376  Sterimol/L: 15.8767 
 
 Surface and Volume Properties
  Accessible surface: 536.149  Positive charged surface: 275.752  Negative charged surface: 260.397  Volume: 273.125
  Hydrophobic surface: 410.632  Hydrophilic surface: 125.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.