MMsINC Database Search


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MMsINC code: MMs02668163

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O1c2c(cccc2)C(Nc2ccccc2C)=CC1=O

InChI:

InChI=1/C16H13NO2/c1-11-6-2-4-8-13(11)17-14-10-16(18)19-15-9-5-3-7-12(14)15/h2-10,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.859 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.58782	SlogP: 3.36702	Reactive groups: 0

Topological Properties
Globularity: 0.177959	Sterimol/B1: 2.44791	Sterimol/B2: 4.05711	Sterimol/B3: 5.41188
Sterimol/B4: 5.54743	Sterimol/L: 12.4284

Surface and Volume Properties
Accessible surface: 457.973	Positive charged surface: 249.67	Negative charged surface: 208.303	Volume: 243.375
Hydrophobic surface: 381.697	Hydrophilic surface: 76.276

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.