MMsINC Database Search


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MMsINC code: MMs02095356

Type: Neutral
Formula: C₁₆H₉N₅S

SMILES:

s1cccc1-c1nc(ncc1)-n1cccc1C=C(C#N)C#N

InChI:

InChI=1/C16H9N5S/c17-10-12(11-18)9-13-3-1-7-21(13)16-19-6-5-14(20-16)15-4-2-8-22-15/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0263 kcal/mol

Physical Properties
Molecular Weight: 303.349 g/mol	logS: -4.46493	SlogP: 3.42637	Reactive groups: 0

Topological Properties
Globularity: 0.00189296	Sterimol/B1: 2.18883	Sterimol/B2: 2.48368	Sterimol/B3: 2.55435
Sterimol/B4: 7.78394	Sterimol/L: 16.4303

Surface and Volume Properties
Accessible surface: 523.903	Positive charged surface: 230.581	Negative charged surface: 293.321	Volume: 276.375
Hydrophobic surface: 339.299	Hydrophilic surface: 184.604

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.