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


PUBCHEM-ZINC06564231

 MMsINC code: MMs03798371
Type: Neutral
Formula: C19H20N4O5
SMILES:   Oc1ccc(cc1[N+](=O)[O-])\C=N\NC(=O)C(NC(=O)c1ccccc1)C(C)C
InChI:   InChI=1/C19H20N4O5/c1-12(2)17(21-18(25)14-6-4-3-5-7-14)19(26)22-20-11-13-8-9-16(24)15(10-13)23(27)28/h3-12,17,24H,1-2H3,(H,21,25)(H,22,26)/b20-11+/t17-/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)=128.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.392 g/mol  logS: -4.86975  SlogP: 2.2051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342682  Sterimol/B1: 2.21508  Sterimol/B2: 3.74017  Sterimol/B3: 5.205
  Sterimol/B4: 6.43098  Sterimol/L: 20.8489 
 
 Surface and Volume Properties
  Accessible surface: 654.438  Positive charged surface: 353.32  Negative charged surface: 301.118  Volume: 349.25
  Hydrophobic surface: 410.837  Hydrophilic surface: 243.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.