MMsINC Database Search


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MMsINC code: MMs00501983

Type: Neutral
Formula: C₁₅H₁₁NO

SMILES:

O=C(Nc1cc(ccc1)C#C)c1ccccc1

InChI:

InChI=1/C15H11NO/c1-2-12-7-6-10-14(11-12)16-15(17)13-8-4-3-5-9-13/h1,3-11H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2768 kcal/mol

Physical Properties
Molecular Weight: 221.259 g/mol	logS: -4.24708	SlogP: 2.92021	Reactive groups: 0

Topological Properties
Globularity: 0.0207861	Sterimol/B1: 2.08781	Sterimol/B2: 2.39019	Sterimol/B3: 3.22143
Sterimol/B4: 7.05831	Sterimol/L: 14.2791

Surface and Volume Properties
Accessible surface: 454.954	Positive charged surface: 218.176	Negative charged surface: 236.778	Volume: 226.75
Hydrophobic surface: 418.37	Hydrophilic surface: 36.584

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