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


APOLLO-ZINC04276649

 MMsINC code: MMs00057308
Type: Neutral
Formula: C10H14N4O2
SMILES:   O=[N+]([O-])c1ccc(nc1)N1CCCNCC1
InChI:   InChI=1/C10H14N4O2/c15-14(16)9-2-3-10(12-8-9)13-6-1-4-11-5-7-13/h2-3,8,11H,1,4-7H2

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)=94.0312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.248 g/mol  logS: -1.27319  SlogP: 0.7895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495402  Sterimol/B1: 2.7732  Sterimol/B2: 2.95558  Sterimol/B3: 3.18572
  Sterimol/B4: 4.88489  Sterimol/L: 13.3357 
 
 Surface and Volume Properties
  Accessible surface: 411.523  Positive charged surface: 283.902  Negative charged surface: 127.621  Volume: 204.75
  Hydrophobic surface: 276.199  Hydrophilic surface: 135.324
 
 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


MMs00057309
APOLLO-ZINC04276649