MMsINC Database Search


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MMsINC code: MMs00733897

Type: Neutral
Formula: C₁₉H₁₅N₃OS

SMILES:

s1cccc1C(Nc1cccnc1)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C19H15N3OS/c23-19-15(8-7-13-4-1-10-21-17(13)19)18(16-6-3-11-24-16)22-14-5-2-9-20-12-14/h1-12,18,22-23H/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.615 kcal/mol

Physical Properties
Molecular Weight: 333.415 g/mol	logS: -3.49226	SlogP: 4.6939	Reactive groups: 0

Topological Properties
Globularity: 0.143605	Sterimol/B1: 3.61358	Sterimol/B2: 3.8106	Sterimol/B3: 4.5523
Sterimol/B4: 7.01747	Sterimol/L: 16.0613

Surface and Volume Properties
Accessible surface: 556.999	Positive charged surface: 332.848	Negative charged surface: 219.628	Volume: 309.5
Hydrophobic surface: 483.011	Hydrophilic surface: 73.988

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.