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MMsINC code: MMs02134472

Type: Neutral
Formula: C₁₉H₁₅N₃OS

SMILES:

s1c2c(ncnc2Nc2cc(OC)ccc2)cc1-c1ccccc1

InChI:

InChI=1/C19H15N3OS/c1-23-15-9-5-8-14(10-15)22-19-18-16(20-12-21-19)11-17(24-18)13-6-3-2-4-7-13/h2-12H,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5525 kcal/mol

Physical Properties
Molecular Weight: 333.415 g/mol	logS: -6.13411	SlogP: 5.1105	Reactive groups: 0

Topological Properties
Globularity: 0.0153434	Sterimol/B1: 2.06042	Sterimol/B2: 3.72938	Sterimol/B3: 3.89733
Sterimol/B4: 5.44426	Sterimol/L: 18.8105

Surface and Volume Properties
Accessible surface: 577.438	Positive charged surface: 351.968	Negative charged surface: 225.47	Volume: 313.875
Hydrophobic surface: 489.857	Hydrophilic surface: 87.581

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.