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


NCID-ZINC01638231

 MMsINC code: MMs02280815
Type: Neutral
Formula: C11H14N2O3
SMILES:   O=C1NC(=O)N(C=C1)C1C2CC2(CC1)CO
InChI:   InChI=1/C11H14N2O3/c14-6-11-3-1-8(7(11)5-11)13-4-2-9(15)12-10(13)16/h2,4,7-8,14H,1,3,5-6H2,(H,12,15,16)/t7-,8+,11-/m0/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)=21.0511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.244 g/mol  logS: -1.03473  SlogP: 0.2129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152077  Sterimol/B1: 3.18835  Sterimol/B2: 3.55442  Sterimol/B3: 4.05906
  Sterimol/B4: 4.42793  Sterimol/L: 12.9369 
 
 Surface and Volume Properties
  Accessible surface: 410.09  Positive charged surface: 268.554  Negative charged surface: 141.536  Volume: 204.25
  Hydrophobic surface: 231.347  Hydrophilic surface: 178.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.