MMsINC Database Search


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MMsINC code: MMs02033120

Type: Neutral
Formula: C₁₅H₁₂N₄S

SMILES:

S(Cc1ncccc1)c1nnc(cc1)-c1cccnc1

InChI:

InChI=1/C15H12N4S/c1-2-9-17-13(5-1)11-20-15-7-6-14(18-19-15)12-4-3-8-16-10-12/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1833 kcal/mol

Physical Properties
Molecular Weight: 280.355 g/mol	logS: -3.25194	SlogP: 3.4923	Reactive groups: 0

Topological Properties
Globularity: 0.0296827	Sterimol/B1: 2.4526	Sterimol/B2: 3.87449	Sterimol/B3: 4.75768
Sterimol/B4: 4.83131	Sterimol/L: 18.4991

Surface and Volume Properties
Accessible surface: 525.783	Positive charged surface: 313.87	Negative charged surface: 206.219	Volume: 263.625
Hydrophobic surface: 420.06	Hydrophilic surface: 105.723

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.