MMsINC Database Search


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MMsINC code: MMs00486348

Type: Tautomer
Formula: C₁₄H₁₁N₅S

SMILES:

S(Cc1[nH]c2c(n1)cccc2)c1[nH]c2cccnc2n1

InChI:

InChI=1/C14H11N5S/c1-2-5-10-9(4-1)16-12(17-10)8-20-14-18-11-6-3-7-15-13(11)19-14/h1-7H,8H2,(H,16,17)(H,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9521 kcal/mol

Physical Properties
Molecular Weight: 281.343 g/mol	logS: -5.42606	SlogP: 3.3929	Reactive groups: 0

Topological Properties
Globularity: 0.0409486	Sterimol/B1: 2.89585	Sterimol/B2: 3.05975	Sterimol/B3: 3.72117
Sterimol/B4: 3.99835	Sterimol/L: 17.8867

Surface and Volume Properties
Accessible surface: 516.781	Positive charged surface: 304.435	Negative charged surface: 212.346	Volume: 253.25
Hydrophobic surface: 353.287	Hydrophilic surface: 163.494

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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:

MMs00486346
CHEMBLOCK-ZINC00033646