MMsINC Database Search


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MMsINC code: MMs02678563

Type: Neutral
Formula: C₁₉H₁₈N₄S

SMILES:

S\1c2nc3c(cc2CN(Cc2cccnc2)/C/1=N\C)cccc3C

InChI:

InChI=1/C19H18N4S/c1-13-5-3-7-15-9-16-12-23(11-14-6-4-8-21-10-14)19(20-2)24-18(16)22-17(13)15/h3-10H,11-12H2,1-2H3/b20-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3107 kcal/mol

Physical Properties
Molecular Weight: 334.447 g/mol	logS: -3.72031	SlogP: 4.56472	Reactive groups: 0

Topological Properties
Globularity: 0.224817	Sterimol/B1: 2.65709	Sterimol/B2: 5.02004	Sterimol/B3: 6.36659
Sterimol/B4: 6.41318	Sterimol/L: 13.4234

Surface and Volume Properties
Accessible surface: 572.994	Positive charged surface: 393.874	Negative charged surface: 174.359	Volume: 323.25
Hydrophobic surface: 492.638	Hydrophilic surface: 80.356

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.