MMsINC Database Search


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MMsINC code: MMs00772040

Type: Neutral
Formula: C₁₁H₁₇N₄S+

SMILES:

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

InChI:

InChI=1/C11H16N4S/c1-12-11(16)15-8-6-14(7-9-15)10-4-2-3-5-13-10/h2-5H,6-9H2,1H3,(H,12,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.07 kcal/mol

Physical Properties
Molecular Weight: 237.351 g/mol	logS: -1.85124	SlogP: 0.127	Reactive groups: 0

Topological Properties
Globularity: 0.045879	Sterimol/B1: 3.01433	Sterimol/B2: 3.39762	Sterimol/B3: 3.63449
Sterimol/B4: 5.03586	Sterimol/L: 15.0994

Surface and Volume Properties
Accessible surface: 465.934	Positive charged surface: 357.966	Negative charged surface: 107.967	Volume: 235.75
Hydrophobic surface: 337.401	Hydrophilic surface: 128.533

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

MMs00772041
CHEMBRIDGE-ZINC04576259