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


NCID-ZINC01712312

 MMsINC code: MMs02339052
Type: Neutral
Formula: C14H19N5O
SMILES:   O(CCCc1c(nc(nc1N)N)C)c1ccc(N)cc1
InChI:   InChI=1/C14H19N5O/c1-9-12(13(16)19-14(17)18-9)3-2-8-20-11-6-4-10(15)5-7-11/h4-7H,2-3,8,15H2,1H3,(H4,16,17,18,19)

Download   format file 
Drug Similarity  |  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)=21.6583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.34 g/mol  logS: -2.75829  SlogP: 1.54319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593631  Sterimol/B1: 2.18421  Sterimol/B2: 3.20443  Sterimol/B3: 4.43835
  Sterimol/B4: 7.06421  Sterimol/L: 17.8679 
 
 Surface and Volume Properties
  Accessible surface: 534.056  Positive charged surface: 374.084  Negative charged surface: 159.972  Volume: 267.125
  Hydrophobic surface: 298.939  Hydrophilic surface: 235.117
 
 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.