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CHEMBLOCK-ZINC04171155

MMsINC code: MMs00544669

Type: Ionized
Formula: C15H11N4O4-
SMILES:   OC=1N(C)C(=O)C(C#N)=C(C)C=1N=Nc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C15H12N4O4/c1-8-11(7-16)13(20)19(2)14(21)12(8)18-17-10-5-3-9(4-6-10)15(22)23/h3-6,21H,1-2H3,(H,22,23)/p-1/b18-17+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=43.4926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.277 g/mol  logS: -3.11023  SlogP: 1.17298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641118  Sterimol/B1: 3.13022  Sterimol/B2: 3.34435  Sterimol/B3: 4.04217
  Sterimol/B4: 6.86937  Sterimol/L: 15.8846 
 
 Surface and Volume Properties
  Accessible surface: 533.565  Positive charged surface: 284.209  Negative charged surface: 249.356  Volume: 273.75
  Hydrophobic surface: 309.059  Hydrophilic surface: 224.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 2  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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MMs00544668
CHEMBLOCK-ZINC04171155