MMsINC Database Search


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MMsINC code: MMs00112284

Type: Neutral
Formula: C₁₄H₁₁N₃S

SMILES:

s1c2c(CCCC2)c(C#N)c1-n1cccc1C#N

InChI:

InChI=1/C14H11N3S/c15-8-10-4-3-7-17(10)14-12(9-16)11-5-1-2-6-13(11)18-14/h3-4,7H,1-2,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4388 kcal/mol

Physical Properties
Molecular Weight: 253.329 g/mol	logS: -3.45457	SlogP: 3.16091	Reactive groups: 0

Topological Properties
Globularity: 0.0266878	Sterimol/B1: 2.92453	Sterimol/B2: 2.97734	Sterimol/B3: 4.39789
Sterimol/B4: 6.39983	Sterimol/L: 13.2688

Surface and Volume Properties
Accessible surface: 445.889	Positive charged surface: 239.5	Negative charged surface: 206.389	Volume: 239.375
Hydrophobic surface: 310.578	Hydrophilic surface: 135.311

Pharmacophoric Properties
Hydrogen bond donors: 0	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.