MMsINC Database Search


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MMsINC code: MMs00176435

Type: Neutral
Formula: C₁₅H₁₃N₃S

SMILES:

s1cc(nc1Nc1ncccc1C)-c1ccccc1

InChI:

InChI=1/C15H13N3S/c1-11-6-5-9-16-14(11)18-15-17-13(10-19-15)12-7-3-2-4-8-12/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)=60.4636 kcal/mol

Physical Properties
Molecular Weight: 267.356 g/mol	logS: -4.08534	SlogP: 4.25712	Reactive groups: 0

Topological Properties
Globularity: 0.00294106	Sterimol/B1: 1.969	Sterimol/B2: 2.1801	Sterimol/B3: 2.51217
Sterimol/B4: 6.79491	Sterimol/L: 16.0372

Surface and Volume Properties
Accessible surface: 494.406	Positive charged surface: 283.959	Negative charged surface: 210.448	Volume: 258
Hydrophobic surface: 453.561	Hydrophilic surface: 40.845

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.