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


NCID-ZINC01605222

 MMsINC code: MMs02257483
Type: Neutral
Formula: C5H10N2O
SMILES:   O=C1NC(CCN1)C
InChI:   InChI=1/C5H10N2O/c1-4-2-3-6-5(8)7-4/h4H,2-3H2,1H3,(H2,6,7,8)/t4-/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)=-26.9316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.148 g/mol  logS: -0.28215  SlogP: 0.0778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150555  Sterimol/B1: 2.73995  Sterimol/B2: 3.08996  Sterimol/B3: 3.56655
  Sterimol/B4: 4.24552  Sterimol/L: 8.50598 
 
 Surface and Volume Properties
  Accessible surface: 285.675  Positive charged surface: 218.849  Negative charged surface: 66.8262  Volume: 114
  Hydrophobic surface: 161.19  Hydrophilic surface: 124.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.