MMsINC Database Search


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MMsINC code: MMs03430816

Type: Neutral
Formula: C₁₅H₁₄N₄OS

SMILES:

S(c1c2c(nc(nc2N)N)ccc1)c1ccc(OC)cc1

InChI:

InChI=1/C15H14N4OS/c1-20-9-5-7-10(8-6-9)21-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7114 kcal/mol

Physical Properties
Molecular Weight: 298.37 g/mol	logS: -5.38482	SlogP: 2.954	Reactive groups: 0

Topological Properties
Globularity: 0.0527404	Sterimol/B1: 2.92168	Sterimol/B2: 4.36863	Sterimol/B3: 4.59758
Sterimol/B4: 4.89486	Sterimol/L: 17.1592

Surface and Volume Properties
Accessible surface: 517.652	Positive charged surface: 349.559	Negative charged surface: 163.092	Volume: 271.625
Hydrophobic surface: 317.951	Hydrophilic surface: 199.701

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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Ions/Tautomers related molecules: no related molecules available.