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


APOLLO-ZINC00158365

 MMsINC code: MMs00044866
Type: Neutral
Formula: C14H10N4O2
SMILES:   o1[n+]([O-])c2CCc3nnc(cc3-c2n1)-c1ccccc1
InChI:   InChI=1/C14H10N4O2/c19-18-13-7-6-11-10(14(13)17-20-18)8-12(16-15-11)9-4-2-1-3-5-9/h1-5,8H,6-7H2

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)=86.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.26 g/mol  logS: -4.40712  SlogP: 1.53054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131695  Sterimol/B1: 2.90541  Sterimol/B2: 2.95331  Sterimol/B3: 4.15563
  Sterimol/B4: 4.58967  Sterimol/L: 15.4218 
 
 Surface and Volume Properties
  Accessible surface: 460.363  Positive charged surface: 206.536  Negative charged surface: 248.291  Volume: 234.25
  Hydrophobic surface: 331.643  Hydrophilic surface: 128.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.