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


NCID-ZINC01591861

 MMsINC code: MMs02246400
Type: Neutral
Formula: C7H11N3O2
SMILES:   O=C1NC(=O)NC=C1CN(C)C
InChI:   InChI=1/C7H11N3O2/c1-10(2)4-5-3-8-7(12)9-6(5)11/h3H,4H2,1-2H3,(H2,8,9,11,12)

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)=-3.48585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.184 g/mol  logS: -0.32053  SlogP: -0.7287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942044  Sterimol/B1: 2.35473  Sterimol/B2: 2.37645  Sterimol/B3: 3.75109
  Sterimol/B4: 5.08024  Sterimol/L: 11.304 
 
 Surface and Volume Properties
  Accessible surface: 346.446  Positive charged surface: 259.267  Negative charged surface: 87.1798  Volume: 155.25
  Hydrophobic surface: 194.049  Hydrophilic surface: 152.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02246401
NCID-ZINC01591861