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


MDPI-ZINC03844372

 MMsINC code: MMs02177635
Type: Neutral
Formula: C10H15N3O3
SMILES:   O=C1N(C)C(=O)N(C)C(C)=C1CCC(=O)N
InChI:   InChI=1/C10H15N3O3/c1-6-7(4-5-8(11)14)9(15)13(3)10(16)12(6)2/h4-5H2,1-3H3,(H2,11,14)

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)=4.83329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.248 g/mol  logS: -0.55922  SlogP: 0.0497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090165  Sterimol/B1: 2.26684  Sterimol/B2: 2.75094  Sterimol/B3: 3.45216
  Sterimol/B4: 7.20378  Sterimol/L: 12.5243 
 
 Surface and Volume Properties
  Accessible surface: 424.196  Positive charged surface: 307.573  Negative charged surface: 116.623  Volume: 209
  Hydrophobic surface: 251.225  Hydrophilic surface: 172.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.