MMsINC Database Search


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MMsINC code: MMs02260494

Type: Neutral
Formula: C₁₈H₁₁N₃O

SMILES:

O=C1Nc2n(cc(-c3ccccc3)c2C#N)-c2c1cccc2

InChI:

InChI=1/C18H11N3O/c19-10-14-15(12-6-2-1-3-7-12)11-21-16-9-5-4-8-13(16)18(22)20-17(14)21/h1-9,11H,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9362 kcal/mol

Physical Properties
Molecular Weight: 285.306 g/mol	logS: -4.95903	SlogP: 3.58168	Reactive groups: 0

Topological Properties
Globularity: 0.0298016	Sterimol/B1: 2.93013	Sterimol/B2: 3.00332	Sterimol/B3: 3.90279
Sterimol/B4: 6.49568	Sterimol/L: 15.3447

Surface and Volume Properties
Accessible surface: 503.154	Positive charged surface: 237.957	Negative charged surface: 265.197	Volume: 271.25
Hydrophobic surface: 357.93	Hydrophilic surface: 145.224

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.