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


NCID-ZINC01684420

 MMsINC code: MMs02317849
Type: Neutral
Formula: C13H18N4O5
SMILES:   O1C(CN(\N=C\c2oc([N+](=O)[O-])cc2)C1=O)CN(CC)CC
InChI:   InChI=1/C13H18N4O5/c1-3-15(4-2)8-11-9-16(13(18)22-11)14-7-10-5-6-12(21-10)17(19)20/h5-7,11H,3-4,8-9H2,1-2H3/b14-7+/t11-/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)=108.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.31 g/mol  logS: -3.29529  SlogP: 1.6843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320676  Sterimol/B1: 2.11123  Sterimol/B2: 3.1331  Sterimol/B3: 3.48813
  Sterimol/B4: 7.03006  Sterimol/L: 17.8541 
 
 Surface and Volume Properties
  Accessible surface: 567.502  Positive charged surface: 334.776  Negative charged surface: 232.726  Volume: 280.875
  Hydrophobic surface: 319.032  Hydrophilic surface: 248.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02317850
NCID-ZINC01684420