MMsINC Database Search


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MMsINC code: MMs00920947

Type: Tautomer
Formula: C₁₈H₁₅N₃S

SMILES:

s1cc(cc1)-c1nc2n(C=CC=C2)c1Nc1ccccc1C

InChI:

InChI=1/C18H15N3S/c1-13-6-2-3-7-15(13)19-18-17(14-9-11-22-12-14)20-16-8-4-5-10-21(16)18/h2-12,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8935 kcal/mol

Physical Properties
Molecular Weight: 305.405 g/mol	logS: -4.7567	SlogP: 5.16112	Reactive groups: 0

Topological Properties
Globularity: 0.183215	Sterimol/B1: 2.30799	Sterimol/B2: 5.50542	Sterimol/B3: 6.04554
Sterimol/B4: 7.33109	Sterimol/L: 12.7128

Surface and Volume Properties
Accessible surface: 533.839	Positive charged surface: 260.935	Negative charged surface: 269.175	Volume: 296.25
Hydrophobic surface: 506.997	Hydrophilic surface: 26.842

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs00920946
CHEMDIV-ZINC03911569