MMsINC Database Search


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MMsINC code: MMs01955380

Type: Neutral
Formula: C₁₉H₁₆N₄S

SMILES:

S(Cc1cc(ccc1)C)c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C19H16N4S/c1-14-6-5-7-15(10-14)12-24-19-17-11-22-23(18(17)20-13-21-19)16-8-3-2-4-9-16/h2-11,13H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5309 kcal/mol

Physical Properties
Molecular Weight: 332.431 g/mol	logS: -6.62731	SlogP: 4.68262	Reactive groups: 0

Topological Properties
Globularity: 0.0480035	Sterimol/B1: 2.33721	Sterimol/B2: 3.82549	Sterimol/B3: 4.38686
Sterimol/B4: 5.80244	Sterimol/L: 19.2581

Surface and Volume Properties
Accessible surface: 598.033	Positive charged surface: 361.855	Negative charged surface: 230.438	Volume: 323.375
Hydrophobic surface: 506.438	Hydrophilic surface: 91.595

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.