MMsINC Database Search


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MMsINC code: MMs00609409

Type: Neutral
Formula: C₁₄H₁₁N₃S

SMILES:

S=C(Nc1ccc(cc1)C#N)Nc1ccccc1

InChI:

InChI=1/C14H11N3S/c15-10-11-6-8-13(9-7-11)17-14(18)16-12-4-2-1-3-5-12/h1-9H,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.343 kcal/mol

Physical Properties
Molecular Weight: 253.329 g/mol	logS: -4.81962	SlogP: 3.36718	Reactive groups: 0

Topological Properties
Globularity: 0.0526058	Sterimol/B1: 2.73829	Sterimol/B2: 2.90098	Sterimol/B3: 3.14601
Sterimol/B4: 4.60411	Sterimol/L: 16.1641

Surface and Volume Properties
Accessible surface: 479.249	Positive charged surface: 251.622	Negative charged surface: 227.628	Volume: 242.875
Hydrophobic surface: 316.5	Hydrophilic surface: 162.749

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.