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


NCID-ZINC05064509

 MMsINC code: MMs02435875
Type: Neutral
Formula: C10H17N3O2
SMILES:   O=C1NC(=O)NC(C)=C1CN(CC)CC
InChI:   InChI=1/C10H17N3O2/c1-4-13(5-2)6-8-7(3)11-10(15)12-9(8)14/h4-6H2,1-3H3,(H2,11,12,14,15)

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)=5.13144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.265 g/mol  logS: -1.28111  SlogP: 0.4416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227931  Sterimol/B1: 2.62224  Sterimol/B2: 3.43364  Sterimol/B3: 4.37811
  Sterimol/B4: 5.9727  Sterimol/L: 11.8602 
 
 Surface and Volume Properties
  Accessible surface: 415.59  Positive charged surface: 283.47  Negative charged surface: 132.121  Volume: 206.625
  Hydrophobic surface: 224.648  Hydrophilic surface: 190.942
 
 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


MMs02435876
NCID-ZINC05064509