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


ASINEX-ZINC00546607

 MMsINC code: MMs00138947
Type: Neutral
Formula: C11H13N3O
SMILES:   O=C(Nc1cc2ncn(c2cc1)C)CC
InChI:   InChI=1/C11H13N3O/c1-3-11(15)13-8-4-5-10-9(6-8)12-7-14(10)2/h4-7H,3H2,1-2H3,(H,13,15)

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)=35.5389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.245 g/mol  logS: -2.10981  SlogP: 2.281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023062  Sterimol/B1: 2.55422  Sterimol/B2: 3.12676  Sterimol/B3: 3.22762
  Sterimol/B4: 5.00816  Sterimol/L: 14.5192 
 
 Surface and Volume Properties
  Accessible surface: 419.765  Positive charged surface: 304.45  Negative charged surface: 115.315  Volume: 201.375
  Hydrophobic surface: 327.956  Hydrophilic surface: 91.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.