MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00479847

Type: Neutral
Formula: C₁₃H₁₁N₄+

SMILES:

[nH+]1ccn(c1)-c1nnc(cc1)-c1ccccc1

InChI:

InChI=1/C13H10N4/c1-2-4-11(5-3-1)12-6-7-13(16-15-12)17-9-8-14-10-17/h1-10H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4789 kcal/mol

Physical Properties
Molecular Weight: 223.259 g/mol	logS: -3.1237	SlogP: 1.7484	Reactive groups: 0

Topological Properties
Globularity: 4.32866e-07	Sterimol/B1: 2.09933	Sterimol/B2: 2.09956	Sterimol/B3: 3.61269
Sterimol/B4: 3.92165	Sterimol/L: 15.5641

Surface and Volume Properties
Accessible surface: 445.657	Positive charged surface: 295.436	Negative charged surface: 144.662	Volume: 223.25
Hydrophobic surface: 292.635	Hydrophilic surface: 153.022

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

MMs00479848
AURORAFEINCHEMIE-ZINC06667334