MMsINC Database Search


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MMsINC code: MMs00918003

Type: Tautomer
Formula: C₁₉H₁₆N₄S

SMILES:

S(C)c1ccc(cc1)-c1nc2n(C=CN=C2)c1Nc1ccccc1

InChI:

InChI=1/C19H16N4S/c1-24-16-9-7-14(8-10-16)18-19(21-15-5-3-2-4-6-15)23-12-11-20-13-17(23)22-18/h2-13,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.682 kcal/mol

Physical Properties
Molecular Weight: 332.431 g/mol	logS: -5.35213	SlogP: 4.8763	Reactive groups: 0

Topological Properties
Globularity: 0.0739112	Sterimol/B1: 3.64503	Sterimol/B2: 3.87675	Sterimol/B3: 5.55833
Sterimol/B4: 6.66982	Sterimol/L: 15.6543

Surface and Volume Properties
Accessible surface: 577.719	Positive charged surface: 339.079	Negative charged surface: 238.64	Volume: 319.375
Hydrophobic surface: 463.656	Hydrophilic surface: 114.063

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00918002
CHEMDIV-ZINC03896538