MMsINC Database Search


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MMsINC code: MMs00088534

Type: Neutral
Formula: C₁₅H₁₃N₃S

SMILES:

s1cc(nc1Nc1nccc(c1)C)-c1ccccc1

InChI:

InChI=1/C15H13N3S/c1-11-7-8-16-14(9-11)18-15-17-13(10-19-15)12-5-3-2-4-6-12/h2-10H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9044 kcal/mol

Physical Properties
Molecular Weight: 267.356 g/mol	logS: -4.39879	SlogP: 4.25712	Reactive groups: 0

Topological Properties
Globularity: 0.00297367	Sterimol/B1: 2.40163	Sterimol/B2: 2.52926	Sterimol/B3: 3.10261
Sterimol/B4: 5.47674	Sterimol/L: 17.1612

Surface and Volume Properties
Accessible surface: 501.67	Positive charged surface: 291.721	Negative charged surface: 209.949	Volume: 256.875
Hydrophobic surface: 449.14	Hydrophilic surface: 52.53

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.