MMsINC Database Search


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MMsINC code: MMs00852259

Type: Tautomer
Formula: C₁₉H₁₇N₃S

SMILES:

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

InChI:

InChI=1/C19H17N3S/c1-13-7-8-17-21-18(15-9-10-23-12-15)19(22(17)11-13)20-16-6-4-3-5-14(16)2/h3-12,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4119 kcal/mol

Physical Properties
Molecular Weight: 319.432 g/mol	logS: -4.77365	SlogP: 5.55122	Reactive groups: 0

Topological Properties
Globularity: 0.203066	Sterimol/B1: 3.39033	Sterimol/B2: 3.61784	Sterimol/B3: 5.20743
Sterimol/B4: 7.8728	Sterimol/L: 13.1561

Surface and Volume Properties
Accessible surface: 566.352	Positive charged surface: 288.081	Negative charged surface: 275.743	Volume: 312.875
Hydrophobic surface: 541.849	Hydrophilic surface: 24.503

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

search links for this molecule:

Parent related molecule:

MMs00852258
CHEMDIV-ZINC00427510