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


PUBCHEM-ZINC02491959

 MMsINC code: MMs02889396
Type: Neutral
Formula: C9H14N4O3
SMILES:   O=C1NC(=O)N(C=C1C)CC(=O)NCCN
InChI:   InChI=1/C9H14N4O3/c1-6-4-13(9(16)12-8(6)15)5-7(14)11-3-2-10/h4H,2-3,5,10H2,1H3,(H,11,14)(H,12,15,16)

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)=8.17783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.236 g/mol  logS: -0.18794  SlogP: -1.4831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650514  Sterimol/B1: 2.36175  Sterimol/B2: 2.70628  Sterimol/B3: 3.65846
  Sterimol/B4: 6.23363  Sterimol/L: 14.5722 
 
 Surface and Volume Properties
  Accessible surface: 447.166  Positive charged surface: 313.779  Negative charged surface: 133.387  Volume: 204
  Hydrophobic surface: 218.185  Hydrophilic surface: 228.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02889397
PUBCHEM-ZINC02491959