MMsINC Database Search


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MMsINC code: MMs00942657

Type: Neutral
Formula: C₁₆H₁₅N₃S

SMILES:

s1cc(nc1Nc1cc(ccc1C)C)-c1ncccc1

InChI:

InChI=1/C16H15N3S/c1-11-6-7-12(2)14(9-11)18-16-19-15(10-20-16)13-5-3-4-8-17-13/h3-10H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9973 kcal/mol

Physical Properties
Molecular Weight: 281.383 g/mol	logS: -4.2168	SlogP: 4.56554	Reactive groups: 0

Topological Properties
Globularity: 0.0210157	Sterimol/B1: 2.01943	Sterimol/B2: 2.19807	Sterimol/B3: 3.45064
Sterimol/B4: 7.61883	Sterimol/L: 16.3217

Surface and Volume Properties
Accessible surface: 525.965	Positive charged surface: 313.491	Negative charged surface: 212.473	Volume: 275
Hydrophobic surface: 478.839	Hydrophilic surface: 47.126

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.