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


PUBCHEM-ZINC02023476

 MMsINC code: MMs02857296
Type: Neutral
Formula: C7H11N3O3
SMILES:   O=C1N(C)C(=O)NC(NCCO)=C1
InChI:   InChI=1/C7H11N3O3/c1-10-6(12)4-5(8-2-3-11)9-7(10)13/h4,8,11H,2-3H2,1H3,(H,9,13)

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)=-16.5428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.183 g/mol  logS: -0.22622  SlogP: -1.4087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305645  Sterimol/B1: 2.65148  Sterimol/B2: 2.6677  Sterimol/B3: 3.71511
  Sterimol/B4: 4.16509  Sterimol/L: 12.3681 
 
 Surface and Volume Properties
  Accessible surface: 380.199  Positive charged surface: 280.35  Negative charged surface: 99.8484  Volume: 162.875
  Hydrophobic surface: 194.559  Hydrophilic surface: 185.64
 
 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: no related molecules available.