MMsINC Database Search


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MMsINC code: MMs00578662

Type: Neutral
Formula: C₁₇H₁₁N₅O₂S

SMILES:

S1C=CN2c3nc(N)c(C#N)c(c3C(=O)N=C12)-c1ccc(OC)cc1

InChI:

InChI=1/C17H11N5O2S/c1-24-10-4-2-9(3-5-10)12-11(8-18)14(19)20-15-13(12)16(23)21-17-22(15)6-7-25-17/h2-7H,1H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1652 kcal/mol

Physical Properties
Molecular Weight: 349.374 g/mol	logS: -4.6387	SlogP: 2.74528	Reactive groups: 0

Topological Properties
Globularity: 0.0494034	Sterimol/B1: 2.6362	Sterimol/B2: 4.17156	Sterimol/B3: 4.55134
Sterimol/B4: 7.00974	Sterimol/L: 16.5491

Surface and Volume Properties
Accessible surface: 546.494	Positive charged surface: 308.162	Negative charged surface: 236.913	Volume: 301.5
Hydrophobic surface: 287.673	Hydrophilic surface: 258.821

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.