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


PUBCHEM-ZINC05158033

 MMsINC code: MMs03214359
Type: Neutral
Formula: C11H15N3O4
SMILES:   O1C(CO)C(O)CC1N1C=C(C=C)C(=NC1=O)N
InChI:   InChI=1/C11H15N3O4/c1-2-6-4-14(11(17)13-10(6)12)9-3-7(16)8(5-15)18-9/h2,4,7-9,15-16H,1,3,5H2,(H2,12,13,17)/t7-,8+,9+/m0/s1

Download   format file 
Drug Similarity  |  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)=53.8872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.258 g/mol  logS: -1.29599  SlogP: -0.6827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127354  Sterimol/B1: 2.097  Sterimol/B2: 3.42918  Sterimol/B3: 4.77274
  Sterimol/B4: 6.30724  Sterimol/L: 13.0373 
 
 Surface and Volume Properties
  Accessible surface: 456.21  Positive charged surface: 299.268  Negative charged surface: 156.941  Volume: 226.125
  Hydrophobic surface: 199.191  Hydrophilic surface: 257.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.