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


CHEMBRIDGE-ZINC02859853

 MMsINC code: MMs00728157
Type: Neutral
Formula: C18H18N4O6
SMILES:   O=C(NNC(=O)c1ccc(cc1)C(C)(C)C)c1ccc([N+](=O)[O-])cc1[N+](=O)
[O-]
InChI:   InChI=1/C18H18N4O6/c1-18(2,3)12-6-4-11(5-7-12)16(23)19-20-17(24)14-9-8-13(21(25)26)10-15(14)22(27)28/h4-10H,1-3H3,(H,19,23)(H,20,24)

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)=140.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.364 g/mol  logS: -7.18344  SlogP: 2.8753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285479  Sterimol/B1: 2.47732  Sterimol/B2: 2.97988  Sterimol/B3: 4.20688
  Sterimol/B4: 6.03776  Sterimol/L: 20.1811 
 
 Surface and Volume Properties
  Accessible surface: 627.761  Positive charged surface: 284.537  Negative charged surface: 343.224  Volume: 335.125
  Hydrophobic surface: 338.573  Hydrophilic surface: 289.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.