MMsINC Database Search


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MMsINC code: MMs00134873

Type: Neutral
Formula: C₁₄H₁₁N₃S

SMILES:

s1cc(nc1Nc1ccccc1)-c1ncccc1

InChI:

InChI=1/C14H11N3S/c1-2-6-11(7-3-1)16-14-17-13(10-18-14)12-8-4-5-9-15-12/h1-10H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9868 kcal/mol

Physical Properties
Molecular Weight: 253.329 g/mol	logS: -3.58241	SlogP: 3.9487	Reactive groups: 0

Topological Properties
Globularity: 0.0144953	Sterimol/B1: 2.65366	Sterimol/B2: 2.76168	Sterimol/B3: 3.57481
Sterimol/B4: 4.21891	Sterimol/L: 16.3038

Surface and Volume Properties
Accessible surface: 477.067	Positive charged surface: 272.78	Negative charged surface: 204.287	Volume: 239.25
Hydrophobic surface: 419.861	Hydrophilic surface: 57.206

Pharmacophoric Properties
Hydrogen bond donors: 1	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.