MMsINC Database Search


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MMsINC code: MMs02815712

Type: Neutral
Formula: C₁₆H₁₁NO₂

SMILES:

O1C(=CC(=O)C=C1c1cccnc1)c1ccccc1

InChI:

InChI=1/C16H11NO2/c18-14-9-15(12-5-2-1-3-6-12)19-16(10-14)13-7-4-8-17-11-13/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9511 kcal/mol

Physical Properties
Molecular Weight: 249.269 g/mol	logS: -3.8322	SlogP: 3.0629	Reactive groups: 1

Topological Properties
Globularity: 4.70644e-07	Sterimol/B1: 2.09761	Sterimol/B2: 2.10204	Sterimol/B3: 3.22218
Sterimol/B4: 7.2971	Sterimol/L: 14.5245

Surface and Volume Properties
Accessible surface: 465.563	Positive charged surface: 253.397	Negative charged surface: 212.166	Volume: 241.75
Hydrophobic surface: 401.719	Hydrophilic surface: 63.844

Pharmacophoric Properties
Hydrogen bond donors: 0	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.