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


PUBCHEM-ZINC05542739

 MMsINC code: MMs03302535
Type: Neutral
Formula: C11H16N4O7
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1N1N=CC(=O)NC1=O
InChI:   InChI=1/C11H16N4O7/c1-4(17)13-7-9(20)8(19)5(3-16)22-10(7)15-11(21)14-6(18)2-12-15/h2,5,7-10,16,19-20H,3H2,1H3,(H,13,17)(H,14,18,21)/t5-,7+,8+,9+,10-/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)=83.4138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.27 g/mol  logS: -0.01825  SlogP: -3.5323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284779  Sterimol/B1: 2.45802  Sterimol/B2: 2.93853  Sterimol/B3: 5.20709
  Sterimol/B4: 8.38109  Sterimol/L: 12.5103 
 
 Surface and Volume Properties
  Accessible surface: 486.837  Positive charged surface: 325.303  Negative charged surface: 161.534  Volume: 256.125
  Hydrophobic surface: 182.991  Hydrophilic surface: 303.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.