MMsINC Database Search


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MMsINC code: MMs00962650

Type: Tautomer
Formula: C₁₈H₁₆N₄S

SMILES:

s1c(ccc1C)-c1nc2n(C=CC=N2)c1Nc1ccc(cc1)C

InChI:

InChI=1/C18H16N4S/c1-12-4-7-14(8-5-12)20-17-16(15-9-6-13(2)23-15)21-18-19-10-3-11-22(17)18/h3-11,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0627 kcal/mol

Physical Properties
Molecular Weight: 320.42 g/mol	logS: -5.79972	SlogP: 5.15864	Reactive groups: 0

Topological Properties
Globularity: 0.110859	Sterimol/B1: 2.2632	Sterimol/B2: 2.73492	Sterimol/B3: 4.93545
Sterimol/B4: 11.0175	Sterimol/L: 13.0812

Surface and Volume Properties
Accessible surface: 566.94	Positive charged surface: 338.195	Negative charged surface: 228.745	Volume: 308.125
Hydrophobic surface: 474.71	Hydrophilic surface: 92.23

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

search links for this molecule:

Parent related molecule:

MMs00962649
CHEMDIV-ZINC04903778