MMsINC Database Search


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MMsINC code: MMs02099484

Type: Neutral
Formula: C₁₀H₈N₄S

SMILES:

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

InChI:

InChI=1/C10H8N4S/c1-14(7-11)10-12-5-4-8(13-10)9-3-2-6-15-9/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.19222 kcal/mol

Physical Properties
Molecular Weight: 216.268 g/mol	logS: -3.26795	SlogP: 2.12238	Reactive groups: 0

Topological Properties
Globularity: 0.0074933	Sterimol/B1: 2.19116	Sterimol/B2: 2.51314	Sterimol/B3: 4.74862
Sterimol/B4: 5.34023	Sterimol/L: 13.1898

Surface and Volume Properties
Accessible surface: 416.383	Positive charged surface: 240.916	Negative charged surface: 175.467	Volume: 199.75
Hydrophobic surface: 319.765	Hydrophilic surface: 96.618

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.