MMsINC Database Search


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MMsINC code: MMs00176478

Type: Neutral
Formula: C₁₄H₁₂N₄S

SMILES:

s1cc(nc1Nc1ncccc1C)-c1ccncc1

InChI:

InChI=1/C14H12N4S/c1-10-3-2-6-16-13(10)18-14-17-12(9-19-14)11-4-7-15-8-5-11/h2-9H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9915 kcal/mol

Physical Properties
Molecular Weight: 268.344 g/mol	logS: -2.8272	SlogP: 3.65212	Reactive groups: 0

Topological Properties
Globularity: 0.00322722	Sterimol/B1: 2.00685	Sterimol/B2: 2.17989	Sterimol/B3: 2.51213
Sterimol/B4: 6.79639	Sterimol/L: 15.4771

Surface and Volume Properties
Accessible surface: 485.62	Positive charged surface: 314.818	Negative charged surface: 170.802	Volume: 249.5
Hydrophobic surface: 427.894	Hydrophilic surface: 57.726

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.