MMsINC Database Search


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MMsINC code: MMs02738583

Type: Neutral
Formula: C₁₆H₁₄N₄S

SMILES:

s1c2c(nc1NCc1nc3n(c1)C=CC=C3C)cccc2

InChI:

InChI=1/C16H14N4S/c1-11-5-4-8-20-10-12(18-15(11)20)9-17-16-19-13-6-2-3-7-14(13)21-16/h2-8,10H,9H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8534 kcal/mol

Physical Properties
Molecular Weight: 294.382 g/mol	logS: -3.6368	SlogP: 4.2589	Reactive groups: 0

Topological Properties
Globularity: 0.0477347	Sterimol/B1: 2.02834	Sterimol/B2: 3.21744	Sterimol/B3: 4.40689
Sterimol/B4: 6.67463	Sterimol/L: 17.6337

Surface and Volume Properties
Accessible surface: 543.954	Positive charged surface: 311.935	Negative charged surface: 232.019	Volume: 278
Hydrophobic surface: 454.798	Hydrophilic surface: 89.156

Pharmacophoric Properties
Hydrogen bond donors: 1	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.