MMsINC Database Search


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

MMsINC code: MMs00236539

Type: Tautomer
Formula: C₁₃H₁₁N₃S

SMILES:

S(C)c1ncccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C13H11N3S/c1-17-13-9(5-4-8-14-13)12-15-10-6-2-3-7-11(10)16-12/h2-8H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6883 kcal/mol

Physical Properties
Molecular Weight: 241.318 g/mol	logS: -4.56476	SlogP: 3.3468	Reactive groups: 0

Topological Properties
Globularity: 0.00530519	Sterimol/B1: 2.37423	Sterimol/B2: 2.37616	Sterimol/B3: 2.56243
Sterimol/B4: 7.60596	Sterimol/L: 13.737

Surface and Volume Properties
Accessible surface: 453.087	Positive charged surface: 277.129	Negative charged surface: 175.957	Volume: 229.625
Hydrophobic surface: 387.397	Hydrophilic surface: 65.69

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:

Parent related molecule:

MMs00236538
ASINEX-ZINC01329108