MMsINC Database Search


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MMsINC code: MMs02713215

Type: Neutral
Formula: C₁₉H₁₅N₃S

SMILES:

s1cc(nc1Nc1ncccc1C)-c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H15N3S/c1-13-5-4-10-20-18(13)22-19-21-17(12-23-19)16-9-8-14-6-2-3-7-15(14)11-16/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)=76.52 kcal/mol

Physical Properties
Molecular Weight: 317.416 g/mol	logS: -5.96322	SlogP: 5.41032	Reactive groups: 0

Topological Properties
Globularity: 0.00218927	Sterimol/B1: 2.10312	Sterimol/B2: 2.12485	Sterimol/B3: 2.49787
Sterimol/B4: 7.1704	Sterimol/L: 18.1992

Surface and Volume Properties
Accessible surface: 562.307	Positive charged surface: 310.385	Negative charged surface: 241.426	Volume: 304
Hydrophobic surface: 521.308	Hydrophilic surface: 40.999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.