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


ASINEX-ZINC03598235

 MMsINC code: MMs00289085
Type: Neutral
Formula: C13H12N4O2
SMILES:   O=C1NC(=NC=2NC(=O)CC(C1=2)c1ccccc1)N
InChI:   InChI=1/C13H12N4O2/c14-13-16-11-10(12(19)17-13)8(6-9(18)15-11)7-4-2-1-3-5-7/h1-5,8H,6H2,(H4,14,15,16,17,18,19)/t8-/m1/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)=-6.8664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.265 g/mol  logS: -2.88542  SlogP: -0.0538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250436  Sterimol/B1: 2.74951  Sterimol/B2: 2.90542  Sterimol/B3: 5.17626
  Sterimol/B4: 6.3321  Sterimol/L: 12.2787 
 
 Surface and Volume Properties
  Accessible surface: 442.627  Positive charged surface: 267.391  Negative charged surface: 175.236  Volume: 226.5
  Hydrophobic surface: 213.073  Hydrophilic surface: 229.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.