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


PUBCHEM-ZINC05886180

 MMsINC code: MMs03429090
Type: Neutral
Formula: C14H10N4O2
SMILES:   O=C1NC=2C(NC1=O)=CC1=NC3C(N=C1C=2)C=CC=C3
InChI:   InChI=1/C14H10N4O2/c19-13-14(20)18-12-6-10-9(5-11(12)17-13)15-7-3-1-2-4-8(7)16-10/h1-8H,(H,17,19)(H,18,20)/t7-,8+

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)=87.9965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.26 g/mol  logS: -3.53766  SlogP: -0.2274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746523  Sterimol/B1: 2.55599  Sterimol/B2: 3.47419  Sterimol/B3: 4.0737
  Sterimol/B4: 5.41195  Sterimol/L: 14.3762 
 
 Surface and Volume Properties
  Accessible surface: 450.012  Positive charged surface: 256.439  Negative charged surface: 193.573  Volume: 232.5
  Hydrophobic surface: 241.751  Hydrophilic surface: 208.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.