MMsINC Database Search


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MMsINC code: MMs02011425

Type: Neutral
Formula: C₁₈H₁₆N₆S

SMILES:

S(Cc1cccnc1)c1ncnc2n(nnc12)Cc1ccc(cc1)C

InChI:

InChI=1/C18H16N6S/c1-13-4-6-14(7-5-13)10-24-17-16(22-23-24)18(21-12-20-17)25-11-15-3-2-8-19-9-15/h2-9,12H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.963 kcal/mol

Physical Properties
Molecular Weight: 348.434 g/mol	logS: -4.80227	SlogP: 3.79812	Reactive groups: 0

Topological Properties
Globularity: 0.0624902	Sterimol/B1: 2.10396	Sterimol/B2: 4.28155	Sterimol/B3: 4.353
Sterimol/B4: 6.75895	Sterimol/L: 19.3927

Surface and Volume Properties
Accessible surface: 622.241	Positive charged surface: 395.257	Negative charged surface: 226.984	Volume: 326.875
Hydrophobic surface: 456.428	Hydrophilic surface: 165.813

Pharmacophoric Properties
Hydrogen bond donors: 0	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.