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


NCID-ZINC05105852

 MMsINC code: MMs02442090
Type: Neutral
Formula: C10H13N3O4
SMILES:   O=C1N(CCC1N1C=CC(=O)NC1=O)CCO
InChI:   InChI=1/C10H13N3O4/c14-6-5-12-3-1-7(9(12)16)13-4-2-8(15)11-10(13)17/h2,4,7,14H,1,3,5-6H2,(H,11,15,17)/t7-/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)=19.0413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.231 g/mol  logS: -0.52171  SlogP: -1.3549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158345  Sterimol/B1: 2.90123  Sterimol/B2: 3.15215  Sterimol/B3: 4.00211
  Sterimol/B4: 4.82074  Sterimol/L: 13.3868 
 
 Surface and Volume Properties
  Accessible surface: 425.576  Positive charged surface: 293.823  Negative charged surface: 131.753  Volume: 207.875
  Hydrophobic surface: 252.163  Hydrophilic surface: 173.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.