MMsINC Database Search


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MMsINC code: MMs00666589

Type: Neutral
Formula: C₁₈H₁₈N₆OS

SMILES:

S=C(Nc1ccccc1)NC(Nc1nc(c2cc(OC)ccc2n1)C)=N

InChI:

InChI=1/C18H18N6OS/c1-11-14-10-13(25-2)8-9-15(14)22-17(20-11)23-16(19)24-18(26)21-12-6-4-3-5-7-12/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)=101.148 kcal/mol

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

Topological Properties
Globularity: 0.0283049	Sterimol/B1: 3.31279	Sterimol/B2: 3.53092	Sterimol/B3: 3.69032
Sterimol/B4: 8.60099	Sterimol/L: 16.4

Surface and Volume Properties
Accessible surface: 615.417	Positive charged surface: 387.126	Negative charged surface: 223.291	Volume: 334.875
Hydrophobic surface: 432.393	Hydrophilic surface: 183.024

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.