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


ENAMINE-ZINC03531977

 MMsINC code: MMs01494224
Type: Neutral
Formula: C11H17N3O3
SMILES:   O=C1N(CC(=O)N)C(=O)NC1C1CCCCC1
InChI:   InChI=1/C11H17N3O3/c12-8(15)6-14-10(16)9(13-11(14)17)7-4-2-1-3-5-7/h7,9H,1-6H2,(H2,12,15)(H,13,17)/t9-/m1/s1

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)=6.21514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.275 g/mol  logS: -2.48742  SlogP: -0.0276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686341  Sterimol/B1: 3.06286  Sterimol/B2: 3.25861  Sterimol/B3: 3.50412
  Sterimol/B4: 4.7398  Sterimol/L: 14.1201 
 
 Surface and Volume Properties
  Accessible surface: 442.459  Positive charged surface: 315.077  Negative charged surface: 127.382  Volume: 220.625
  Hydrophobic surface: 239.996  Hydrophilic surface: 202.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.