MMsINC Database Search


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MMsINC code: MMs02370092

Type: Neutral
Formula: C₁₃H₁₅N₃S

SMILES:

S(Cc1cnc(nc1-c1ccccc1)N)CC

InChI:

InChI=1/C13H15N3S/c1-2-17-9-11-8-15-13(14)16-12(11)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.35 kcal/mol

Physical Properties
Molecular Weight: 245.35 g/mol	logS: -4.29819	SlogP: 3.2453	Reactive groups: 0

Topological Properties
Globularity: 0.0764997	Sterimol/B1: 2.36026	Sterimol/B2: 3.76352	Sterimol/B3: 3.96737
Sterimol/B4: 7.38038	Sterimol/L: 13.4507

Surface and Volume Properties
Accessible surface: 472.618	Positive charged surface: 317.103	Negative charged surface: 153.731	Volume: 240.875
Hydrophobic surface: 312.129	Hydrophilic surface: 160.489

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.