MMsINC Database Search


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MMsINC code: MMs03109964

Type: Neutral
Formula: C₁₄H₁₂N₄S

SMILES:

s1cccc1CNc1ncnc(c1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9411 kcal/mol

Physical Properties
Molecular Weight: 268.344 g/mol	logS: -3.10707	SlogP: 3.4786	Reactive groups: 0

Topological Properties
Globularity: 0.0274492	Sterimol/B1: 3.30645	Sterimol/B2: 3.57581	Sterimol/B3: 3.90781
Sterimol/B4: 6.25899	Sterimol/L: 16.4142

Surface and Volume Properties
Accessible surface: 500.206	Positive charged surface: 300.173	Negative charged surface: 194.497	Volume: 251.625
Hydrophobic surface: 390.317	Hydrophilic surface: 109.889

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.