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


PUBCHEM-ZINC02023469

 MMsINC code: MMs02857293
Type: Neutral
Formula: C9H13N3O2
SMILES:   O=C1N(C)C(=O)N(C)C(NCC=C)=C1
InChI:   InChI=1/C9H13N3O2/c1-4-5-10-7-6-8(13)12(3)9(14)11(7)2/h4,6,10H,1,5H2,2-3H3

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)=-7.57165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.222 g/mol  logS: -0.819  SlogP: 0.1272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371068  Sterimol/B1: 2.07766  Sterimol/B2: 2.58144  Sterimol/B3: 2.91992
  Sterimol/B4: 6.89628  Sterimol/L: 13.1573 
 
 Surface and Volume Properties
  Accessible surface: 401.828  Positive charged surface: 283.138  Negative charged surface: 118.69  Volume: 188.5
  Hydrophobic surface: 250.475  Hydrophilic surface: 151.353
 
 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.