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


ASINEX-ZINC04944777

 MMsINC code: MMs00409610
Type: Neutral
Formula: C14H14N4O2
SMILES:   O=C1NC(=NC=2NC(=O)CC(C1=2)c1ccc(cc1)C)N
InChI:   InChI=1/C14H14N4O2/c1-7-2-4-8(5-3-7)9-6-10(19)16-12-11(9)13(20)18-14(15)17-12/h2-5,9H,6H2,1H3,(H4,15,16,17,18,19,20)/t9-/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)=-4.17675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.292 g/mol  logS: -3.35934  SlogP: 0.25462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219065  Sterimol/B1: 2.54012  Sterimol/B2: 2.84775  Sterimol/B3: 5.02326
  Sterimol/B4: 6.52445  Sterimol/L: 13.4836 
 
 Surface and Volume Properties
  Accessible surface: 474.827  Positive charged surface: 296.005  Negative charged surface: 178.822  Volume: 242.625
  Hydrophobic surface: 243.43  Hydrophilic surface: 231.397
 
 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.