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


NCID-ZINC01622587

 MMsINC code: MMs02270261
Type: Neutral
Formula: C11H11N2O4P
SMILES:   P(O)(O)(=O)Cc1ccc(cc1)\C=C(\C(=O)N)/C#N
InChI:   InChI=1/C11H11N2O4P/c12-6-10(11(13)14)5-8-1-3-9(4-2-8)7-18(15,16)17/h1-5H,7H2,(H2,13,14)(H2,15,16,17)/b10-5+

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)=11.4966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.193 g/mol  logS: -1.83382  SlogP: -0.047216  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0515629  Sterimol/B1: 2.93471  Sterimol/B2: 3.15011  Sterimol/B3: 3.64553
  Sterimol/B4: 5.12057  Sterimol/L: 15.4575 
 
 Surface and Volume Properties
  Accessible surface: 463.395  Positive charged surface: 243.208  Negative charged surface: 220.187  Volume: 226.25
  Hydrophobic surface: 174.321  Hydrophilic surface: 289.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.