MMsINC Database Search


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MMsINC code: MMs01015514

Type: Tautomer
Formula: C₁₃H₁₁N₃S

SMILES:

S(Cc1ccccc1)c1nc2-c(n1)c[nH]cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2105 kcal/mol

Physical Properties
Molecular Weight: 241.318 g/mol	logS: -3.93748	SlogP: 3.4682	Reactive groups: 0

Topological Properties
Globularity: 0.052625	Sterimol/B1: 3.61466	Sterimol/B2: 3.63049	Sterimol/B3: 3.69766
Sterimol/B4: 4.06773	Sterimol/L: 16.3029

Surface and Volume Properties
Accessible surface: 469.617	Positive charged surface: 244.314	Negative charged surface: 225.304	Volume: 229.25
Hydrophobic surface: 378.329	Hydrophilic surface: 91.288

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01015512
CHEMDIV-ZINC06752345