MMsINC Database Search


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MMsINC code: MMs00072914

Type: Neutral
Formula: C₁₄H₁₂N₄S

SMILES:

s1cc(nc1Nc1nccc(c1)C)-c1ccncc1

InChI:

InChI=1/C14H12N4S/c1-10-2-7-16-13(8-10)18-14-17-12(9-19-14)11-3-5-15-6-4-11/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)=51.4279 kcal/mol

Physical Properties
Molecular Weight: 268.344 g/mol	logS: -3.14065	SlogP: 3.65212	Reactive groups: 0

Topological Properties
Globularity: 0.00321869	Sterimol/B1: 2.39778	Sterimol/B2: 2.52923	Sterimol/B3: 3.21525
Sterimol/B4: 5.44174	Sterimol/L: 16.6039

Surface and Volume Properties
Accessible surface: 494.22	Positive charged surface: 324.736	Negative charged surface: 169.484	Volume: 251.375
Hydrophobic surface: 425.506	Hydrophilic surface: 68.714

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.