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


NCID-ZINC05941715

 MMsINC code: MMs02512595
Type: Neutral
Formula: C11H17N3O4
SMILES:   O1N(CCO)C(CC1N1C=C(C)C(=O)NC1=O)C
InChI:   InChI=1/C11H17N3O4/c1-7-6-13(11(17)12-10(7)16)9-5-8(2)14(18-9)3-4-15/h6,8-9,15H,3-5H2,1-2H3,(H,12,16,17)/t8-,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)=14.9715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.274 g/mol  logS: -0.59553  SlogP: -0.2138  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0742568  Sterimol/B1: 2.61184  Sterimol/B2: 3.06329  Sterimol/B3: 3.76534
  Sterimol/B4: 6.52502  Sterimol/L: 12.6557 
 
 Surface and Volume Properties
  Accessible surface: 470.14  Positive charged surface: 339.544  Negative charged surface: 130.596  Volume: 233.25
  Hydrophobic surface: 294.744  Hydrophilic surface: 175.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.