MMsINC Database Search


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MMsINC code: MMs02928293

Type: Neutral
Formula: C₁₄H₁₈N₄S

SMILES:

S=C(NCc1ccccc1)NCc1nn(cc1)CC

InChI:

InChI=1/C14H18N4S/c1-2-18-9-8-13(17-18)11-16-14(19)15-10-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H2,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0853 kcal/mol

Physical Properties
Molecular Weight: 274.392 g/mol	logS: -3.16695	SlogP: 2.8665	Reactive groups: 1

Topological Properties
Globularity: 0.0683232	Sterimol/B1: 2.83464	Sterimol/B2: 3.48698	Sterimol/B3: 4.63753
Sterimol/B4: 6.2104	Sterimol/L: 16.9684

Surface and Volume Properties
Accessible surface: 560.786	Positive charged surface: 345.106	Negative charged surface: 215.68	Volume: 276
Hydrophobic surface: 402.04	Hydrophilic surface: 158.746

Pharmacophoric Properties
Hydrogen bond donors: 2	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.