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


PUBCHEM-ZINC06582068

 MMsINC code: MMs03807983
Type: Neutral
Formula: C12H10N4O2
SMILES:   O=C1N=CN=C2NC(=NC12)C(O)c1ccccc1
InChI:   InChI=1/C12H10N4O2/c17-9(7-4-2-1-3-5-7)11-15-8-10(16-11)13-6-14-12(8)18/h1-6,8-9,17H,(H,13,14,15,16,18)/t8-,9+/m0/s1

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)=101.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.238 g/mol  logS: -2.96867  SlogP: 0.1528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145081  Sterimol/B1: 3.29613  Sterimol/B2: 3.47732  Sterimol/B3: 3.91598
  Sterimol/B4: 5.08571  Sterimol/L: 13.236 
 
 Surface and Volume Properties
  Accessible surface: 443.708  Positive charged surface: 262.63  Negative charged surface: 181.078  Volume: 215.5
  Hydrophobic surface: 235.375  Hydrophilic surface: 208.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.