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


NCID-ZINC05339259

 MMsINC code: MMs02452356
Type: Neutral
Formula: C10H15N3O2
SMILES:   O=C1NC(CC1)C(=O)NCCCCC#N
InChI:   InChI=1/C10H15N3O2/c11-6-2-1-3-7-12-10(15)8-4-5-9(14)13-8/h8H,1-5,7H2,(H,12,15)(H,13,14)/t8-/m0/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)=22.5863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.249 g/mol  logS: -0.83104  SlogP: 0.075084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040688  Sterimol/B1: 2.43814  Sterimol/B2: 2.49794  Sterimol/B3: 3.40136
  Sterimol/B4: 4.49019  Sterimol/L: 16.5355 
 
 Surface and Volume Properties
  Accessible surface: 456.145  Positive charged surface: 314.795  Negative charged surface: 141.35  Volume: 206.125
  Hydrophobic surface: 252.529  Hydrophilic surface: 203.616
 
 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.