MMsINC Database Search


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MMsINC code: MMs01232868

Type: Neutral
Formula: C₁₃H₁₀N₄S

SMILES:

s1c(nnc1Nc1ccccc1)-c1cccnc1

InChI:

InChI=1/C13H10N4S/c1-2-6-11(7-3-1)15-13-17-16-12(18-13)10-5-4-8-14-9-10/h1-9H,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1906 kcal/mol

Physical Properties
Molecular Weight: 254.317 g/mol	logS: -4.37093	SlogP: 3.3437	Reactive groups: 0

Topological Properties
Globularity: 0.0100422	Sterimol/B1: 2.50269	Sterimol/B2: 2.67152	Sterimol/B3: 2.99955
Sterimol/B4: 5.06512	Sterimol/L: 16.2601

Surface and Volume Properties
Accessible surface: 470.827	Positive charged surface: 268.565	Negative charged surface: 202.262	Volume: 236.5
Hydrophobic surface: 387.483	Hydrophilic surface: 83.344

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.