MMsINC Database Search


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MMsINC code: MMs03107828

Type: Neutral
Formula: C₁₄H₁₂N₄S

SMILES:

s1cccc1CNc1ncncc1-c1cccnc1

InChI:

InChI=1/C14H12N4S/c1-3-11(7-15-5-1)13-9-16-10-18-14(13)17-8-12-4-2-6-19-12/h1-7,9-10H,8H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0986 kcal/mol

Physical Properties
Molecular Weight: 268.344 g/mol	logS: -3.13827	SlogP: 3.4786	Reactive groups: 0

Topological Properties
Globularity: 0.0868849	Sterimol/B1: 3.17708	Sterimol/B2: 3.46626	Sterimol/B3: 3.74433
Sterimol/B4: 8.82917	Sterimol/L: 12.4705

Surface and Volume Properties
Accessible surface: 494.798	Positive charged surface: 313.271	Negative charged surface: 177.088	Volume: 253.375
Hydrophobic surface: 404.089	Hydrophilic surface: 90.709

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.