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MMsINC code: MMs01808672

Type: Tautomer
Formula: C₁₄H₁₈N₄S

SMILES:

S=C(NCCc1ccccc1)NCCc1nc[nH]c1

InChI:

InChI=1/C14H18N4S/c19-14(17-9-7-13-10-15-11-18-13)16-8-6-12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H,15,18)(H2,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2608 kcal/mol

Physical Properties
Molecular Weight: 274.392 g/mol	logS: -3.23685	SlogP: 1.65894	Reactive groups: 1

Topological Properties
Globularity: 0.0379289	Sterimol/B1: 2.98618	Sterimol/B2: 3.22429	Sterimol/B3: 3.98848
Sterimol/B4: 3.99165	Sterimol/L: 18.8034

Surface and Volume Properties
Accessible surface: 557.606	Positive charged surface: 369.053	Negative charged surface: 188.553	Volume: 273.75
Hydrophobic surface: 393.632	Hydrophilic surface: 163.974

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs01808671
IBS-ZINC02226326