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


APOLLO-ZINC03884053

MMsINC code: MMs00056443

Type: Neutral
Formula: C15H17N5O
SMILES:   O=C(N1CCN(CC1)c1ncccn1)c1ccc(N)cc1
InChI:   InChI=1/C15H17N5O/c16-13-4-2-12(3-5-13)14(21)19-8-10-20(11-9-19)15-17-6-1-7-18-15/h1-7H,8-11,16H2

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)=113.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.335 g/mol  logS: -2.52109  SlogP: 1.0212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067751  Sterimol/B1: 3.17389  Sterimol/B2: 3.19714  Sterimol/B3: 3.95574
  Sterimol/B4: 6.10892  Sterimol/L: 16.0849 
 
 Surface and Volume Properties
  Accessible surface: 523.719  Positive charged surface: 392.006  Negative charged surface: 131.713  Volume: 271.5
  Hydrophobic surface: 393.835  Hydrophilic surface: 129.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.