MMsINC Database Search


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MMsINC code: MMs00072884

Type: Neutral
Formula: C₁₆H₁₅N₃OS

SMILES:

s1cc(nc1Nc1ccc(OCC)cc1)-c1ccncc1

InChI:

InChI=1/C16H15N3OS/c1-2-20-14-5-3-13(4-6-14)18-16-19-15(11-21-16)12-7-9-17-10-8-12/h3-11H,2H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4625 kcal/mol

Physical Properties
Molecular Weight: 297.382 g/mol	logS: -3.9912	SlogP: 4.3474	Reactive groups: 0

Topological Properties
Globularity: 0.0128759	Sterimol/B1: 2.6575	Sterimol/B2: 3.05418	Sterimol/B3: 3.35011
Sterimol/B4: 4.49856	Sterimol/L: 19.0393

Surface and Volume Properties
Accessible surface: 554.658	Positive charged surface: 355.343	Negative charged surface: 199.315	Volume: 283.75
Hydrophobic surface: 463.325	Hydrophilic surface: 91.333

Pharmacophoric Properties
Hydrogen bond donors: 1	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.