MMsINC Database Search


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MMsINC code: MMs02109728

Type: Neutral
Formula: C₁₂H₉N₃S

SMILES:

s1c2c(cc1-c1nc(ncc1)N)cccc2

InChI:

InChI=1/C12H9N3S/c13-12-14-6-5-9(15-12)11-7-8-3-1-2-4-10(8)16-11/h1-7H,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.03283 kcal/mol

Physical Properties
Molecular Weight: 227.291 g/mol	logS: -4.47477	SlogP: 2.9405	Reactive groups: 0

Topological Properties
Globularity: 1.35021e-07	Sterimol/B1: 2.18453	Sterimol/B2: 2.18547	Sterimol/B3: 2.97663
Sterimol/B4: 5.11811	Sterimol/L: 13.824

Surface and Volume Properties
Accessible surface: 433.793	Positive charged surface: 246.175	Negative charged surface: 182.082	Volume: 211.75
Hydrophobic surface: 320.913	Hydrophilic surface: 112.88

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.