MMsINC Database Search


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MMsINC code: MMs03961675

Type: Neutral
Formula: C₁₈H₁₆N₄S

SMILES:

s1cc(cc1)-c1nc2n(C=CC=N2)c1Nc1cc(ccc1C)C

InChI:

InChI=1/C18H16N4S/c1-12-4-5-13(2)15(10-12)20-17-16(14-6-9-23-11-14)21-18-19-7-3-8-22(17)18/h3-11,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.763 kcal/mol

Physical Properties
Molecular Weight: 320.42 g/mol	logS: -5.678	SlogP: 5.15864	Reactive groups: 0

Topological Properties
Globularity: 0.294912	Sterimol/B1: 2.41556	Sterimol/B2: 5.35009	Sterimol/B3: 6.89453
Sterimol/B4: 7.59796	Sterimol/L: 12.2167

Surface and Volume Properties
Accessible surface: 559.151	Positive charged surface: 297.554	Negative charged surface: 257.867	Volume: 308.625
Hydrophobic surface: 471.179	Hydrophilic surface: 87.972

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.