MMsINC Database Search


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MMsINC code: MMs02192260

Type: Neutral
Formula: C₁₆H₁₇N₃S

SMILES:

s1c2ncnc(NCCc3ccccc3)c2cc1CC

InChI:

InChI=1/C16H17N3S/c1-2-13-10-14-15(18-11-19-16(14)20-13)17-9-8-12-6-4-3-5-7-12/h3-7,10-11H,2,8-9H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3252 kcal/mol

Physical Properties
Molecular Weight: 283.399 g/mol	logS: -5.00492	SlogP: 3.90824	Reactive groups: 0

Topological Properties
Globularity: 0.0541255	Sterimol/B1: 2.28438	Sterimol/B2: 3.01389	Sterimol/B3: 4.35265
Sterimol/B4: 7.66187	Sterimol/L: 16.8964

Surface and Volume Properties
Accessible surface: 547.845	Positive charged surface: 347.314	Negative charged surface: 194.543	Volume: 280.75
Hydrophobic surface: 435.165	Hydrophilic surface: 112.68

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.