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


PUBCHEM-ZINC06138725

 MMsINC code: MMs03560907
Type: Neutral
Formula: C9H12N4
SMILES:   [nH]1c2ncnc(NCCC)c2cc1
InChI:   InChI=1/C9H12N4/c1-2-4-10-8-7-3-5-11-9(7)13-6-12-8/h3,5-6H,2,4H2,1H3,(H2,10,11,12,13)

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)=14.0862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.223 g/mol  logS: -2.4514  SlogP: 1.7798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206062  Sterimol/B1: 2.37529  Sterimol/B2: 2.37613  Sterimol/B3: 3.88199
  Sterimol/B4: 5.10747  Sterimol/L: 12.9314 
 
 Surface and Volume Properties
  Accessible surface: 389.838  Positive charged surface: 285.566  Negative charged surface: 98.1854  Volume: 179.875
  Hydrophobic surface: 233.484  Hydrophilic surface: 156.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.