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


PUBCHEM-ZINC03834084

 MMsINC code: MMs03077538
Type: Neutral
Formula: C11H15N3O4
SMILES:   OC1C(O)C(N2C=CC(=NC2=O)N)C=C1CCO
InChI:   InChI=1/C11H15N3O4/c12-8-1-3-14(11(18)13-8)7-5-6(2-4-15)9(16)10(7)17/h1,3,5,7,9-10,15-17H,2,4H2,(H2,12,13,18)/t7-,9-,10+/m1/s1

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)=44.9563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.258 g/mol  logS: -0.44637  SlogP: -1.2943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982625  Sterimol/B1: 2.70581  Sterimol/B2: 3.54342  Sterimol/B3: 4.46343
  Sterimol/B4: 5.05202  Sterimol/L: 14.5747 
 
 Surface and Volume Properties
  Accessible surface: 455.695  Positive charged surface: 313.937  Negative charged surface: 141.758  Volume: 224.25
  Hydrophobic surface: 195.881  Hydrophilic surface: 259.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.