MMsINC Database Search


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MMsINC code: MMs00399926

Type: Neutral
Formula: C₁₈H₁₃N₃S

SMILES:

s1cc(nc1/C(=C\c1cccnc1)/C#N)-c1ccc(cc1)C

InChI:

InChI=1/C18H13N3S/c1-13-4-6-15(7-5-13)17-12-22-18(21-17)16(10-19)9-14-3-2-8-20-11-14/h2-9,11-12H,1H3/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9958 kcal/mol

Physical Properties
Molecular Weight: 303.389 g/mol	logS: -4.33153	SlogP: 4.5777	Reactive groups: 0

Topological Properties
Globularity: 0.00978256	Sterimol/B1: 2.61845	Sterimol/B2: 2.75217	Sterimol/B3: 3.02227
Sterimol/B4: 6.00666	Sterimol/L: 18.3858

Surface and Volume Properties
Accessible surface: 552.978	Positive charged surface: 301.051	Negative charged surface: 251.927	Volume: 294.5
Hydrophobic surface: 470.7	Hydrophilic surface: 82.278

Pharmacophoric Properties
Hydrogen bond donors: 0	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.