MMsINC Database Search


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MMsINC code: MMs00583194

Type: Neutral
Formula: C₁₄H₁₂N₄S

SMILES:

S=C1NN=C(Nc2ccccc2)N1c1ccccc1

InChI:

InChI=1/C14H12N4S/c19-14-17-16-13(15-11-7-3-1-4-8-11)18(14)12-9-5-2-6-10-12/h1-10H,(H,15,16)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1319 kcal/mol

Physical Properties
Molecular Weight: 268.344 g/mol	logS: -4.78351	SlogP: 2.7642	Reactive groups: 0

Topological Properties
Globularity: 0.0854689	Sterimol/B1: 3.48021	Sterimol/B2: 3.68728	Sterimol/B3: 3.69798
Sterimol/B4: 6.42932	Sterimol/L: 13.965

Surface and Volume Properties
Accessible surface: 486.649	Positive charged surface: 250.671	Negative charged surface: 235.978	Volume: 251.25
Hydrophobic surface: 354.869	Hydrophilic surface: 131.78

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.