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


NCID-ZINC01606399

 MMsINC code: MMs02258369
Type: Neutral
Formula: C9H12N2O2
SMILES:   OC(=O)CN(N)Cc1ccccc1
InChI:   InChI=1/C9H12N2O2/c10-11(7-9(12)13)6-8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H,12,13)

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)=64.9681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.207 g/mol  logS: -1.10115  SlogP: 0.7133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103017  Sterimol/B1: 2.91278  Sterimol/B2: 3.57267  Sterimol/B3: 3.75119
  Sterimol/B4: 3.90082  Sterimol/L: 12.9534 
 
 Surface and Volume Properties
  Accessible surface: 386.357  Positive charged surface: 241.452  Negative charged surface: 144.905  Volume: 176.375
  Hydrophobic surface: 246.19  Hydrophilic surface: 140.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02258370
NCID-ZINC01606399