MMsINC Database Search


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MMsINC code: MMs00072875

Type: Neutral
Formula: C₁₄H₁₁N₃OS

SMILES:

s1cc(nc1Nc1cc(O)ccc1)-c1ccncc1

InChI:

InChI=1/C14H11N3OS/c18-12-3-1-2-11(8-12)16-14-17-13(9-19-14)10-4-6-15-7-5-10/h1-9,18H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4226 kcal/mol

Physical Properties
Molecular Weight: 269.328 g/mol	logS: -3.25166	SlogP: 3.6543	Reactive groups: 0

Topological Properties
Globularity: 0.021628	Sterimol/B1: 2.11166	Sterimol/B2: 2.48868	Sterimol/B3: 3.70377
Sterimol/B4: 5.36338	Sterimol/L: 15.7202

Surface and Volume Properties
Accessible surface: 491.052	Positive charged surface: 298.806	Negative charged surface: 192.246	Volume: 243.625
Hydrophobic surface: 381.4	Hydrophilic surface: 109.652

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.