MMsINC Database Search


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MMsINC code: MMs02190082

Type: Neutral
Formula: C₉H₇N₃S

SMILES:

S=C(N)\C(=C\c1ccncc1)\C#N

InChI:

InChI=1/C9H7N3S/c10-6-8(9(11)13)5-7-1-3-12-4-2-7/h1-5H,(H2,11,13)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3237 kcal/mol

Physical Properties
Molecular Weight: 189.242 g/mol	logS: -2.32503	SlogP: 1.27468	Reactive groups: 0

Topological Properties
Globularity: 0.0249515	Sterimol/B1: 2.57498	Sterimol/B2: 3.21725	Sterimol/B3: 3.32246
Sterimol/B4: 5.44537	Sterimol/L: 11.7293

Surface and Volume Properties
Accessible surface: 372.893	Positive charged surface: 205.697	Negative charged surface: 167.197	Volume: 175.125
Hydrophobic surface: 174.326	Hydrophilic surface: 198.567

Pharmacophoric Properties
Hydrogen bond donors: 1	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.