MMsINC Database Search


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MMsINC code: MMs00762478

Type: Neutral
Formula: C₁₈H₁₆N₄OS

SMILES:

s1cc(nc1Nc1ccccc1OC)-c1n2c(nc1C)C=CC=C2

InChI:

InChI=1/C18H16N4OS/c1-12-17(22-10-6-5-9-16(22)19-12)14-11-24-18(21-14)20-13-7-3-4-8-15(13)23-2/h3-11H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8015 kcal/mol

Physical Properties
Molecular Weight: 336.419 g/mol	logS: -4.43516	SlogP: 4.56472	Reactive groups: 0

Topological Properties
Globularity: 0.0158868	Sterimol/B1: 2.40006	Sterimol/B2: 2.5314	Sterimol/B3: 3.20621
Sterimol/B4: 8.0829	Sterimol/L: 17.0479

Surface and Volume Properties
Accessible surface: 572.265	Positive charged surface: 344.091	Negative charged surface: 228.174	Volume: 315
Hydrophobic surface: 511.63	Hydrophilic surface: 60.635

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.