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


SIAL-ZINC04533510

 MMsINC code: MMs03918743
Type: Neutral
Formula: C11H16N4O5
SMILES:   OC(=O)C(NC(=O)CCC(N)C(O)=O)Cc1[nH]cnc1
InChI:   InChI=1/C11H16N4O5/c12-7(10(17)18)1-2-9(16)15-8(11(19)20)3-6-4-13-5-14-6/h4-5,7-8H,1-3,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t7-,8-/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)=43.8832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.272 g/mol  logS: -0.11635  SlogP: -1.28633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100533  Sterimol/B1: 2.36073  Sterimol/B2: 3.99822  Sterimol/B3: 4.57671
  Sterimol/B4: 7.18299  Sterimol/L: 13.5852 
 
 Surface and Volume Properties
  Accessible surface: 511.107  Positive charged surface: 355.541  Negative charged surface: 155.566  Volume: 249
  Hydrophobic surface: 204.761  Hydrophilic surface: 306.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.