MMsINC Database Search


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MMsINC code: MMs02375107

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O=C1N(c2c(C1)cccc2)C(=O)c1cc(ccc1)C

InChI:

InChI=1/C16H13NO2/c1-11-5-4-7-13(9-11)16(19)17-14-8-3-2-6-12(14)10-15(17)18/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7158 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.29398	SlogP: 2.72449	Reactive groups: 0

Topological Properties
Globularity: 0.061149	Sterimol/B1: 2.53303	Sterimol/B2: 2.78246	Sterimol/B3: 4.17149
Sterimol/B4: 5.50089	Sterimol/L: 14.7982

Surface and Volume Properties
Accessible surface: 465.379	Positive charged surface: 273.443	Negative charged surface: 191.936	Volume: 243.75
Hydrophobic surface: 413.354	Hydrophilic surface: 52.025

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.