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


CHEMBLOCK-ZINC01425231

 MMsINC code: MMs00520535
Type: Neutral
Formula: C10H13N3O3
SMILES:   O=C1N(C)C(=O)N(C)C(=C1)C(=O)NC1CC1
InChI:   InChI=1/C10H13N3O3/c1-12-7(9(15)11-6-3-4-6)5-8(14)13(2)10(12)16/h5-6H,3-4H2,1-2H3,(H,11,15)

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)=21.0452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.232 g/mol  logS: -1.22482  SlogP: -0.3273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363776  Sterimol/B1: 2.02027  Sterimol/B2: 2.67786  Sterimol/B3: 3.04072
  Sterimol/B4: 7.0217  Sterimol/L: 13.2399 
 
 Surface and Volume Properties
  Accessible surface: 428.247  Positive charged surface: 302.593  Negative charged surface: 125.654  Volume: 207.125
  Hydrophobic surface: 276.166  Hydrophilic surface: 152.081
 
 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.