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


NCID-ZINC01639460

 MMsINC code: MMs02281702
Type: Neutral
Formula: C10H15N3O5
SMILES:   O1C(CO)C(ON)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C10H15N3O5/c1-5-3-13(10(16)12-9(5)15)8-2-6(18-11)7(4-14)17-8/h3,6-8,14H,2,4,11H2,1H3,(H,12,15,16)/t6-,7+,8-/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)=29.5377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.246 g/mol  logS: -0.72401  SlogP: -1.1918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140724  Sterimol/B1: 2.47822  Sterimol/B2: 4.32817  Sterimol/B3: 4.99671
  Sterimol/B4: 5.17465  Sterimol/L: 12.8346 
 
 Surface and Volume Properties
  Accessible surface: 458.988  Positive charged surface: 311.037  Negative charged surface: 147.951  Volume: 221.625
  Hydrophobic surface: 225.845  Hydrophilic surface: 233.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.