MMsINC Database Search


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MMsINC code: MMs00607388

Type: Neutral
Formula: C₁₂H₁₉N₄S+

SMILES:

S=C(NCC)N1CCN(CC1)c1[nH+]cccc1

InChI:

InChI=1/C12H18N4S/c1-2-13-12(17)16-9-7-15(8-10-16)11-5-3-4-6-14-11/h3-6H,2,7-10H2,1H3,(H,13,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7936 kcal/mol

Physical Properties
Molecular Weight: 251.378 g/mol	logS: -2.17845	SlogP: 0.5171	Reactive groups: 0

Topological Properties
Globularity: 0.0462017	Sterimol/B1: 2.693	Sterimol/B2: 2.83862	Sterimol/B3: 3.97854
Sterimol/B4: 5.91126	Sterimol/L: 16.0863

Surface and Volume Properties
Accessible surface: 496.812	Positive charged surface: 365.946	Negative charged surface: 130.866	Volume: 254.125
Hydrophobic surface: 351.538	Hydrophilic surface: 145.274

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00607389
CHEMBRIDGE-ZINC00315303