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


APOLLO-ZINC04277138

 MMsINC code: MMs00057561
Type: Neutral
Formula: C12H14N4O4
SMILES:   O=[N+]([O-])C=1C=CC2=[N+]([O-])C3([N+]([O-])=C2C=1N)CCCCC3
InChI:   InChI=1/C12H14N4O4/c13-10-8(16(19)20)4-5-9-11(10)15(18)12(14(9)17)6-2-1-3-7-12/h4-5H,1-3,6-7,13H2

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)=105.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.268 g/mol  logS: -4.52895  SlogP: 0.5798  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106985  Sterimol/B1: 2.73572  Sterimol/B2: 3.61913  Sterimol/B3: 3.63596
  Sterimol/B4: 6.16376  Sterimol/L: 13.5041 
 
 Surface and Volume Properties
  Accessible surface: 441.323  Positive charged surface: 233.434  Negative charged surface: 207.889  Volume: 233.375
  Hydrophobic surface: 275.556  Hydrophilic surface: 165.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.