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


ASINEX-ZINC00489582

 MMsINC code: MMs00137189
Type: Neutral
Formula: C17H21N6+
SMILES:   [NH2+]=C(Nc1nc(cc(n1)C)C)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H20N6/c1-11-9-12(2)22-17(21-11)23-16(18)19-8-7-13-10-20-15-6-4-3-5-14(13)15/h3-6,9-10,20H,7-8H2,1-2H3,(H3,18,19,21,22,23)/p+1

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)=-70.1048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.397 g/mol  logS: -3.85521  SlogP: 0.93401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732082  Sterimol/B1: 2.16651  Sterimol/B2: 4.2519  Sterimol/B3: 4.52059
  Sterimol/B4: 8.11556  Sterimol/L: 17.7845 
 
 Surface and Volume Properties
  Accessible surface: 595.897  Positive charged surface: 407.375  Negative charged surface: 184.397  Volume: 310.875
  Hydrophobic surface: 427.733  Hydrophilic surface: 168.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs00137190
ASINEX-ZINC00489582