MMsINC Database Search


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MMsINC code: MMs00724969

Type: Neutral
Formula: C₁₈H₁₈N₆OS

SMILES:

S=C(Nc1cc(OC)ccc1)NC(Nc1nc(c2c(n1)cccc2)C)=N

InChI:

InChI=1/C18H18N6OS/c1-11-14-8-3-4-9-15(14)22-17(20-11)23-16(19)24-18(26)21-12-6-5-7-13(10-12)25-2/h3-10H,1-2H3,(H4,19,20,21,22,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.947 kcal/mol

Physical Properties
Molecular Weight: 366.449 g/mol	logS: -6.63135	SlogP: 3.28009	Reactive groups: 0

Topological Properties
Globularity: 0.0257647	Sterimol/B1: 2.77983	Sterimol/B2: 3.92226	Sterimol/B3: 5.41563
Sterimol/B4: 6.09181	Sterimol/L: 18.0897

Surface and Volume Properties
Accessible surface: 614.733	Positive charged surface: 387.511	Negative charged surface: 222.752	Volume: 334.25
Hydrophobic surface: 433.083	Hydrophilic surface: 181.65

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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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Ions/Tautomers related molecules: no related molecules available.