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


ASINEX-ZINC00349964

 MMsINC code: MMs00122344
Type: Neutral
Formula: C11H16N4O3
SMILES:   O=C1N(C)C(=O)N(C=2NC(=O)N(C1=2)C(CC)C)C
InChI:   InChI=1/C11H16N4O3/c1-5-6(2)15-7-8(12-10(15)17)13(3)11(18)14(4)9(7)16/h6H,5H2,1-4H3,(H,12,17)/t6-/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)=13.1488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.274 g/mol  logS: -1.53421  SlogP: 0.503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177102  Sterimol/B1: 2.32959  Sterimol/B2: 4.07622  Sterimol/B3: 5.20221
  Sterimol/B4: 6.0789  Sterimol/L: 11.5147 
 
 Surface and Volume Properties
  Accessible surface: 444.302  Positive charged surface: 332.231  Negative charged surface: 112.072  Volume: 231.25
  Hydrophobic surface: 278.036  Hydrophilic surface: 166.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.