MMsINC Database Search


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MMsINC code: MMs02632975

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

O=C/1c2c(CC\C\1=C/c1ncccc1)cccc2

InChI:

InChI=1/C16H13NO/c18-16-13(11-14-6-3-4-10-17-14)9-8-12-5-1-2-7-15(12)16/h1-7,10-11H,8-9H2/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5263 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -3.24712	SlogP: 3.29407	Reactive groups: 1

Topological Properties
Globularity: 0.044826	Sterimol/B1: 2.49146	Sterimol/B2: 3.44983	Sterimol/B3: 3.65908
Sterimol/B4: 5.99466	Sterimol/L: 13.8492

Surface and Volume Properties
Accessible surface: 457.083	Positive charged surface: 277.193	Negative charged surface: 179.89	Volume: 237.25
Hydrophobic surface: 428.315	Hydrophilic surface: 28.768

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.