MMsINC Database Search


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MMsINC code: MMs00494360

Type: Neutral
Formula: C₁₉H₁₅N₃S

SMILES:

s1c2c(nc1-c1cc(NCc3cccnc3)ccc1)cccc2

InChI:

InChI=1/C19H15N3S/c1-2-9-18-17(8-1)22-19(23-18)15-6-3-7-16(11-15)21-13-14-5-4-10-20-12-14/h1-12,21H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3023 kcal/mol

Physical Properties
Molecular Weight: 317.416 g/mol	logS: -5.06187	SlogP: 5.2368	Reactive groups: 0

Topological Properties
Globularity: 0.0236836	Sterimol/B1: 3.46156	Sterimol/B2: 3.77419	Sterimol/B3: 4.29555
Sterimol/B4: 6.07358	Sterimol/L: 18.7365

Surface and Volume Properties
Accessible surface: 582.649	Positive charged surface: 345.545	Negative charged surface: 237.105	Volume: 307.125
Hydrophobic surface: 521.683	Hydrophilic surface: 60.966

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.