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


ASINEX-ZINC04249191

 MMsINC code: MMs00321724
Type: Neutral
Formula: C18H20N6O3
SMILES:   O=C1N(CC(=O)N)C(=O)N(c2nc3n(c12)CC(CN3c1ccccc1)C)C
InChI:   InChI=1/C18H20N6O3/c1-11-8-22(12-6-4-3-5-7-12)17-20-15-14(23(17)9-11)16(26)24(10-13(19)25)18(27)21(15)2/h3-7,11H,8-10H2,1-2H3,(H2,19,25)/t11-/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)=27.4323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.397 g/mol  logS: -3.87228  SlogP: 1.4346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410111  Sterimol/B1: 2.11182  Sterimol/B2: 3.14501  Sterimol/B3: 3.49743
  Sterimol/B4: 9.5597  Sterimol/L: 16.7966 
 
 Surface and Volume Properties
  Accessible surface: 596.595  Positive charged surface: 407.565  Negative charged surface: 189.03  Volume: 330.75
  Hydrophobic surface: 381.955  Hydrophilic surface: 214.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00321725
ASINEX-ZINC04249191