MMsINC Database Search


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MMsINC code: MMs03753088

Type: Neutral
Formula: C₁₃H₁₈N₃S+

SMILES:

s1cc([n+](CCCC)c1Nc1cccnc1)C

InChI:

InChI=1/C13H17N3S/c1-3-4-8-16-11(2)10-17-13(16)15-12-6-5-7-14-9-12/h5-7,9-10H,3-4,8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2706 kcal/mol

Physical Properties
Molecular Weight: 248.374 g/mol	logS: -2.44564	SlogP: 3.54912	Reactive groups: 0

Topological Properties
Globularity: 0.0542858	Sterimol/B1: 2.16163	Sterimol/B2: 2.41326	Sterimol/B3: 3.59519
Sterimol/B4: 7.94772	Sterimol/L: 13.897

Surface and Volume Properties
Accessible surface: 480.876	Positive charged surface: 336.182	Negative charged surface: 144.695	Volume: 252.75
Hydrophobic surface: 417.73	Hydrophilic surface: 63.146

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.