MMsINC Database Search


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MMsINC code: MMs02070117

Type: Tautomer
Formula: C₁₉H₁₅N₅S

SMILES:

S(Cc1ncccc1)c1nnc(cc1)-c1ccc(-n2ccnc2)cc1

InChI:

InChI=1/C19H15N5S/c1-2-10-21-16(3-1)13-25-19-9-8-18(22-23-19)15-4-6-17(7-5-15)24-12-11-20-14-24/h1-12,14H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0609 kcal/mol

Physical Properties
Molecular Weight: 345.43 g/mol	logS: -4.83217	SlogP: 4.283	Reactive groups: 0

Topological Properties
Globularity: 0.0164961	Sterimol/B1: 2.44985	Sterimol/B2: 3.7634	Sterimol/B3: 4.83127
Sterimol/B4: 5.05278	Sterimol/L: 22.0156

Surface and Volume Properties
Accessible surface: 611.35	Positive charged surface: 346.852	Negative charged surface: 258.804	Volume: 326.625
Hydrophobic surface: 483.899	Hydrophilic surface: 127.451

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs02070116
IFLAB-ZINC05143187