MMsINC Database Search


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MMsINC code: MMs00845042

Type: Tautomer
Formula: C₁₅H₁₁N₃S

SMILES:

s1c2c(nc1Cc1nc3n(c1)C=CC=C3)cccc2

InChI:

InChI=1/C15H11N3S/c1-2-6-13-12(5-1)17-15(19-13)9-11-10-18-8-4-3-7-14(18)16-11/h1-8,10H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8702 kcal/mol

Physical Properties
Molecular Weight: 265.34 g/mol	logS: -3.0885	SlogP: 3.58107	Reactive groups: 0

Topological Properties
Globularity: 0.0815056	Sterimol/B1: 3.09179	Sterimol/B2: 3.39794	Sterimol/B3: 4.19897
Sterimol/B4: 5.75643	Sterimol/L: 14.994

Surface and Volume Properties
Accessible surface: 495.885	Positive charged surface: 265.355	Negative charged surface: 230.53	Volume: 249.25
Hydrophobic surface: 441.902	Hydrophilic surface: 53.983

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00845041
CHEMDIV-ZINC00238328