MMsINC Database Search


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MMsINC code: MMs00928336

Type: Tautomer
Formula: C₁₈H₁₅N₃S

SMILES:

s1cc(cc1)-c1nc2n(C=CC=C2)c1Nc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3964 kcal/mol

Physical Properties
Molecular Weight: 305.405 g/mol	logS: -5.07015	SlogP: 5.16112	Reactive groups: 0

Topological Properties
Globularity: 0.120555	Sterimol/B1: 2.65424	Sterimol/B2: 4.92013	Sterimol/B3: 5.98452
Sterimol/B4: 6.97949	Sterimol/L: 13.0551

Surface and Volume Properties
Accessible surface: 543.639	Positive charged surface: 272.07	Negative charged surface: 267.38	Volume: 294.5
Hydrophobic surface: 509.327	Hydrophilic surface: 34.312

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:

MMs00928335
CHEMDIV-ZINC04126257