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


NCID-ZINC01701832

 MMsINC code: MMs02331276
Type: Ionized
Formula: C7H16N3O+
SMILES:   O=C(N)C1(NC)CC[NH2+]CC1
InChI:   InChI=1/C7H15N3O/c1-9-7(6(8)11)2-4-10-5-3-7/h9-10H,2-5H2,1H3,(H2,8,11)/p+1

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)=11.1713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.225 g/mol  logS: 0.06903  SlogP: -2.2129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303533  Sterimol/B1: 2.51325  Sterimol/B2: 3.31778  Sterimol/B3: 4.0477
  Sterimol/B4: 5.04711  Sterimol/L: 9.78592 
 
 Surface and Volume Properties
  Accessible surface: 346.648  Positive charged surface: 306.684  Negative charged surface: 39.9642  Volume: 161.375
  Hydrophobic surface: 193.069  Hydrophilic surface: 153.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs02331275
NCID-ZINC01701832