MMsINC Database Search


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MMsINC code: MMs03432715

Type: Neutral
Formula: C₁₉H₁₇N₃S

SMILES:

s1cc(cc1)C(n1ccnc1)c1cn(cc1-c1ccccc1)C

InChI:

InChI=1/C19H17N3S/c1-21-11-17(15-5-3-2-4-6-15)18(12-21)19(16-7-10-23-13-16)22-9-8-20-14-22/h2-14,19H,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.453 kcal/mol

Physical Properties
Molecular Weight: 319.432 g/mol	logS: -3.83627	SlogP: 5.0425	Reactive groups: 0

Topological Properties
Globularity: 0.425078	Sterimol/B1: 2.05783	Sterimol/B2: 4.17582	Sterimol/B3: 6.64185
Sterimol/B4: 9.1656	Sterimol/L: 12.6352

Surface and Volume Properties
Accessible surface: 555.495	Positive charged surface: 322.891	Negative charged surface: 232.603	Volume: 313.5
Hydrophobic surface: 500.754	Hydrophilic surface: 54.741

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.