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


NCID-ZINC05064507

 MMsINC code: MMs02435873
Type: Neutral
Formula: C9H15N3O2
SMILES:   O=C1NC(=O)NC=C1CN(CC)CC
InChI:   InChI=1/C9H15N3O2/c1-3-12(4-2)6-7-5-10-9(14)11-8(7)13/h5H,3-4,6H2,1-2H3,(H2,10,11,13,14)

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)=-5.68822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.238 g/mol  logS: -0.97495  SlogP: 0.0515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160444  Sterimol/B1: 2.11032  Sterimol/B2: 3.33862  Sterimol/B3: 3.61232
  Sterimol/B4: 6.55225  Sterimol/L: 11.7803 
 
 Surface and Volume Properties
  Accessible surface: 396.998  Positive charged surface: 275.192  Negative charged surface: 121.806  Volume: 190.875
  Hydrophobic surface: 200.848  Hydrophilic surface: 196.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02435874
NCID-ZINC05064507