MMsINC Database Search


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MMsINC code: MMs02549862

Type: Neutral
Formula: C₁₂H₉N₃S

SMILES:

s1c2cc(N)ccc2nc1-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9224 kcal/mol

Physical Properties
Molecular Weight: 227.291 g/mol	logS: -3.21839	SlogP: 2.9405	Reactive groups: 0

Topological Properties
Globularity: 2.21828e-07	Sterimol/B1: 2.17661	Sterimol/B2: 2.19339	Sterimol/B3: 3.16837
Sterimol/B4: 4.8486	Sterimol/L: 14.8874

Surface and Volume Properties
Accessible surface: 424.735	Positive charged surface: 265.459	Negative charged surface: 159.276	Volume: 211.125
Hydrophobic surface: 322.095	Hydrophilic surface: 102.64

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.