MMsINC Database Search


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MMsINC code: MMs00488676

Type: Tautomer
Formula: C₁₃H₁₁N₃S

SMILES:

S(Cc1ncccc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C13H11N3S/c1-2-7-12-11(6-1)15-13(16-12)17-9-10-5-3-4-8-14-10/h1-8H,9H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9919 kcal/mol

Physical Properties
Molecular Weight: 241.318 g/mol	logS: -4.0904	SlogP: 3.5166	Reactive groups: 0

Topological Properties
Globularity: 0.0436438	Sterimol/B1: 3.48635	Sterimol/B2: 3.75769	Sterimol/B3: 3.7973
Sterimol/B4: 4.16037	Sterimol/L: 16.2743

Surface and Volume Properties
Accessible surface: 473.643	Positive charged surface: 279.664	Negative charged surface: 193.979	Volume: 230.25
Hydrophobic surface: 368.913	Hydrophilic surface: 104.73

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:

MMs00488675
CHEMBLOCK-ZINC00050235