MMsINC Database Search


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MMsINC code: MMs00746282

Type: Neutral
Formula: C₁₆H₁₈N₄S

SMILES:

S=C(Nc1cc(ccc1)C)NNC(=C)c1cc(N)ccc1

InChI:

InChI=1/C16H18N4S/c1-11-5-3-8-15(9-11)18-16(21)20-19-12(2)13-6-4-7-14(17)10-13/h3-10,19H,2,17H2,1H3,(H2,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.066 kcal/mol

Physical Properties
Molecular Weight: 298.414 g/mol	logS: -4.68503	SlogP: 3.03912	Reactive groups: 1

Topological Properties
Globularity: 0.0264853	Sterimol/B1: 2.30022	Sterimol/B2: 3.91783	Sterimol/B3: 4.45072
Sterimol/B4: 5.47103	Sterimol/L: 17.5269

Surface and Volume Properties
Accessible surface: 560.286	Positive charged surface: 300.431	Negative charged surface: 259.854	Volume: 294.25
Hydrophobic surface: 374.616	Hydrophilic surface: 185.67

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 1	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.