logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


IBS-ZINC04095003

 MMsINC code: MMs01880805
Type: Neutral
Formula: C14H10N4O4
SMILES:   OC=1NC(=O)C(C#N)=C(C)C=1N=Nc1ccccc1C(O)=O
InChI:   InChI=1/C14H10N4O4/c1-7-9(6-15)12(19)16-13(20)11(7)18-17-10-5-3-2-4-8(10)14(21)22/h2-5H,1H3,(H,21,22)(H2,16,19,20)/b18-17+

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=69.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.258 g/mol  logS: -2.95577  SlogP: 2.16548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00432944  Sterimol/B1: 2.37276  Sterimol/B2: 2.37733  Sterimol/B3: 2.68452
  Sterimol/B4: 7.14148  Sterimol/L: 14.9913 
 
 Surface and Volume Properties
  Accessible surface: 488.896  Positive charged surface: 276.69  Negative charged surface: 212.206  Volume: 256.625
  Hydrophobic surface: 252.198  Hydrophilic surface: 236.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01880806
IBS-ZINC04095003