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


PUBCHEM-ZINC03784796

 MMsINC code: MMs03076072
Type: Neutral
Formula: C11H17N3O4
SMILES:   O1CC(N2C=C(C)C(=NC2=O)N)C(CO)C1CO
InChI:   InChI=1/C11H17N3O4/c1-6-2-14(11(17)13-10(6)12)8-5-18-9(4-16)7(8)3-15/h2,7-9,15-16H,3-5H2,1H3,(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)=45.2987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.274 g/mol  logS: -0.4875  SlogP: -0.9488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134032  Sterimol/B1: 3.43062  Sterimol/B2: 3.92527  Sterimol/B3: 3.96288
  Sterimol/B4: 4.63607  Sterimol/L: 12.9328 
 
 Surface and Volume Properties
  Accessible surface: 453.764  Positive charged surface: 332.988  Negative charged surface: 120.776  Volume: 229.875
  Hydrophobic surface: 233.776  Hydrophilic surface: 219.988
 
 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.