MMsINC Database Search


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MMsINC code: MMs02170145

Type: Neutral
Formula: C₁₅H₁₃N₃S

SMILES:

s1c2c(cccc2)c(C)c1\C=N\Nc1ncccc1

InChI:

InChI=1/C15H13N3S/c1-11-12-6-2-3-7-13(12)19-14(11)10-17-18-15-8-4-5-9-16-15/h2-10H,1H3,(H,16,18)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2294 kcal/mol

Physical Properties
Molecular Weight: 267.356 g/mol	logS: -3.87385	SlogP: 4.05072	Reactive groups: 0

Topological Properties
Globularity: 0.00270635	Sterimol/B1: 1.969	Sterimol/B2: 2.17866	Sterimol/B3: 2.51164
Sterimol/B4: 7.20519	Sterimol/L: 16.8249

Surface and Volume Properties
Accessible surface: 511.15	Positive charged surface: 291.756	Negative charged surface: 214.099	Volume: 259.75
Hydrophobic surface: 449.449	Hydrophilic surface: 61.701

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.