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


NCID-ZINC01555815

 MMsINC code: MMs02219424
Type: Tautomer
Formula: C6H13N
SMILES:   N1(CC1)C(C)(C)C
InChI:   InChI=1/C6H13N/c1-6(2,3)7-4-5-7/h4-5H2,1-3H3

Download   format file 
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)=48.2699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.177 g/mol  logS: -0.6189  SlogP: 1.1005  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.422044  Sterimol/B1: 2.14652  Sterimol/B2: 2.94038  Sterimol/B3: 4.05602
  Sterimol/B4: 4.5029  Sterimol/L: 7.91308 
 
 Surface and Volume Properties
  Accessible surface: 283.572  Positive charged surface: 184.771  Negative charged surface: 98.8007  Volume: 122.25
  Hydrophobic surface: 224.658  Hydrophilic surface: 58.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs02219423
NCID-ZINC01555815