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


NCID-ZINC01701832

 MMsINC code: MMs02331275
Type: Neutral
Formula: C7H15N3O
SMILES:   O=C(N)C1(NC)CCNCC1
InChI:   InChI=1/C7H15N3O/c1-9-7(6(8)11)2-4-10-5-3-7/h9-10H,2-5H2,1H3,(H2,8,11)

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)=35.2504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.217 g/mol  logS: 0.04464  SlogP: -1.1867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.310485  Sterimol/B1: 2.6751  Sterimol/B2: 3.32501  Sterimol/B3: 4.01417
  Sterimol/B4: 4.59364  Sterimol/L: 9.7129 
 
 Surface and Volume Properties
  Accessible surface: 331.754  Positive charged surface: 281.333  Negative charged surface: 50.4204  Volume: 157.125
  Hydrophobic surface: 210.048  Hydrophilic surface: 121.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules


MMs02331276
NCID-ZINC01701832