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


PUBCHEM-ZINC06521216

 MMsINC code: MMs03779622
Type: Neutral
Formula: C11H17N3O5
SMILES:   O1C(C(O)CO)C(N)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H17N3O5/c1-5-3-14(11(18)13-10(5)17)8-2-6(12)9(19-8)7(16)4-15/h3,6-9,15-16H,2,4,12H2,1H3,(H,13,17,18)/t6-,7-,8+,9+/m1/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)=34.1214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.273 g/mol  logS: 0.01573  SlogP: -1.7625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957967  Sterimol/B1: 2.45048  Sterimol/B2: 3.18556  Sterimol/B3: 3.52539
  Sterimol/B4: 7.22663  Sterimol/L: 12.3169 
 
 Surface and Volume Properties
  Accessible surface: 462.265  Positive charged surface: 313.486  Negative charged surface: 148.78  Volume: 236.125
  Hydrophobic surface: 203.418  Hydrophilic surface: 258.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03779623
PUBCHEM-ZINC06521216