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


ASINEX-ZINC04011784

 MMsINC code: MMs00296194
Type: Neutral
Formula: C10H17N3O2
SMILES:   O=C1NC(=O)NC12CC(N(CC2C)C)C
InChI:   InChI=1/C10H17N3O2/c1-6-5-13(3)7(2)4-10(6)8(14)11-9(15)12-10/h6-7H,4-5H2,1-3H3,(H2,11,12,14,15)/t6-,7+,10-/m1/s1

Download   format file 
Drug Similarity  |  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)=11.1419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.265 g/mol  logS: -1.11973  SlogP: -0.0753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197  Sterimol/B1: 2.49927  Sterimol/B2: 3.06994  Sterimol/B3: 4.07097
  Sterimol/B4: 6.12115  Sterimol/L: 11.2364 
 
 Surface and Volume Properties
  Accessible surface: 391.09  Positive charged surface: 283.847  Negative charged surface: 107.244  Volume: 201.25
  Hydrophobic surface: 221.86  Hydrophilic surface: 169.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00296195
ASINEX-ZINC04011784