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


NCID-ZINC01748158

 MMsINC code: MMs02361407
Type: Neutral
Formula: C14H21N5O
SMILES:   O(CCC)c1ccc(N2C(N=C(N=C2N)N)(C)C)cc1
InChI:   InChI=1/C14H21N5O/c1-4-9-20-11-7-5-10(6-8-11)19-13(16)17-12(15)18-14(19,2)3/h5-8H,4,9H2,1-3H3,(H4,15,16,17,18)

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)=-0.849697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.356 g/mol  logS: -3.39083  SlogP: 1.6609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111139  Sterimol/B1: 3.27089  Sterimol/B2: 3.83104  Sterimol/B3: 4.97417
  Sterimol/B4: 5.16074  Sterimol/L: 16.3369 
 
 Surface and Volume Properties
  Accessible surface: 530.594  Positive charged surface: 381.353  Negative charged surface: 149.242  Volume: 275.125
  Hydrophobic surface: 313.772  Hydrophilic surface: 216.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.