MMsINC Database Search


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MMsINC code: MMs02865367

Type: Neutral
Formula: C₁₅H₁₄N₄OS

SMILES:

s1c(-c2nc(ncc2)Nc2cc(O)ccc2)c(nc1C)C

InChI:

InChI=1/C15H14N4OS/c1-9-14(21-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(20)8-11/h3-8,20H,1-2H3,(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8387 kcal/mol

Physical Properties
Molecular Weight: 298.37 g/mol	logS: -3.68714	SlogP: 3.66614	Reactive groups: 0

Topological Properties
Globularity: 0.0237153	Sterimol/B1: 2.15463	Sterimol/B2: 2.75743	Sterimol/B3: 3.19184
Sterimol/B4: 6.80993	Sterimol/L: 17.1121

Surface and Volume Properties
Accessible surface: 529.112	Positive charged surface: 328.382	Negative charged surface: 200.73	Volume: 275.625
Hydrophobic surface: 426.259	Hydrophilic surface: 102.853

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.