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


PUBCHEM-ZINC06521320

 MMsINC code: MMs03779717
Type: Neutral
Formula: C11H14N4O4
SMILES:   O1C(CO)C(NC#N)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H14N4O4/c1-6-3-15(11(18)14-10(6)17)9-2-7(13-5-12)8(4-16)19-9/h3,7-9,13,16H,2,4H2,1H3,(H,14,17,18)/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)=12.0045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.257 g/mol  logS: -0.69572  SlogP: -1.01142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147395  Sterimol/B1: 2.55903  Sterimol/B2: 4.91225  Sterimol/B3: 5.00061
  Sterimol/B4: 5.0812  Sterimol/L: 13.013 
 
 Surface and Volume Properties
  Accessible surface: 471.261  Positive charged surface: 301.798  Negative charged surface: 169.463  Volume: 234
  Hydrophobic surface: 211.693  Hydrophilic surface: 259.568
 
 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.