MMsINC Database Search


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MMsINC code: MMs02620056

Type: Neutral
Formula: C₁₃H₁₅N₃OS

SMILES:

S(C)c1nc(N)c(cn1)Cc1ccc(OC)cc1

InChI:

InChI=1/C13H15N3OS/c1-17-11-5-3-9(4-6-11)7-10-8-15-13(18-2)16-12(10)14/h3-6,8H,7H2,1-2H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6297 kcal/mol

Physical Properties
Molecular Weight: 261.349 g/mol	logS: -3.79633	SlogP: 2.38007	Reactive groups: 0

Topological Properties
Globularity: 0.135964	Sterimol/B1: 2.60331	Sterimol/B2: 3.52141	Sterimol/B3: 5.27972
Sterimol/B4: 5.62737	Sterimol/L: 15.4523

Surface and Volume Properties
Accessible surface: 491.297	Positive charged surface: 327.887	Negative charged surface: 163.41	Volume: 248.5
Hydrophobic surface: 356.356	Hydrophilic surface: 134.941

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.