MMsINC Database Search


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MMsINC code: MMs01529423

Type: Tautomer
Formula: C₁₄H₁₂N₄S

SMILES:

s1cccc1-c1nc(n(\N=C\c2ccccc2)c1)N

InChI:

InChI=1/C14H12N4S/c15-14-17-12(13-7-4-8-19-13)10-18(14)16-9-11-5-2-1-3-6-11/h1-10H,(H2,15,17)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2492 kcal/mol

Physical Properties
Molecular Weight: 268.344 g/mol	logS: -4.2306	SlogP: 3.076	Reactive groups: 0

Topological Properties
Globularity: 0.014864	Sterimol/B1: 2.58173	Sterimol/B2: 2.83706	Sterimol/B3: 3.67285
Sterimol/B4: 5.8688	Sterimol/L: 16.9947

Surface and Volume Properties
Accessible surface: 518.59	Positive charged surface: 278.789	Negative charged surface: 239.8	Volume: 254
Hydrophobic surface: 385.697	Hydrophilic surface: 132.893

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

search links for this molecule:

Parent related molecule:

MMs01529422
ENAMINE-ZINC03888411