MMsINC Database Search


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MMsINC code: MMs01053197

Type: Tautomer
Formula: C₁₃H₁₁N₃S

SMILES:

S(Cc1ccccc1)c1[nH]c2cccnc2n1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1129 kcal/mol

Physical Properties
Molecular Weight: 241.318 g/mol	logS: -5.17454	SlogP: 3.5166	Reactive groups: 0

Topological Properties
Globularity: 0.0543479	Sterimol/B1: 3.61652	Sterimol/B2: 3.62446	Sterimol/B3: 3.67794
Sterimol/B4: 3.80658	Sterimol/L: 16.2966

Surface and Volume Properties
Accessible surface: 469.146	Positive charged surface: 274.138	Negative charged surface: 195.007	Volume: 230.125
Hydrophobic surface: 355.646	Hydrophilic surface: 113.5

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

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Parent related molecule:

MMs01053196
CHEMDIV-ZINC06877702