MMsINC Database Search


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MMsINC code: MMs03005373

Type: Neutral
Formula: C₁₀H₉N₃S

SMILES:

S=C(N)\C(=C/Nc1ccccc1)\C#N

InChI:

InChI=1/C10H9N3S/c11-6-8(10(12)14)7-13-9-4-2-1-3-5-9/h1-5,7,13H,(H2,12,14)/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9165 kcal/mol

Physical Properties
Molecular Weight: 203.269 g/mol	logS: -3.17282	SlogP: 1.79208	Reactive groups: 0

Topological Properties
Globularity: 0.0416984	Sterimol/B1: 2.84774	Sterimol/B2: 3.81635	Sterimol/B3: 4.29723
Sterimol/B4: 4.70697	Sterimol/L: 12.2963

Surface and Volume Properties
Accessible surface: 424.891	Positive charged surface: 194.751	Negative charged surface: 230.14	Volume: 196
Hydrophobic surface: 213.971	Hydrophilic surface: 210.92

Pharmacophoric Properties
Hydrogen bond donors: 2	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.