MMsINC Database Search


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MMsINC code: MMs01243776

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

O=C(c1n2c(cc1C)C=CC=C2)c1ccccc1

InChI:

InChI=1/C16H13NO/c1-12-11-14-9-5-6-10-17(14)15(12)16(18)13-7-3-2-4-8-13/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.293 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -3.16202	SlogP: 3.52502	Reactive groups: 0

Topological Properties
Globularity: 0.163582	Sterimol/B1: 2.06634	Sterimol/B2: 4.0748	Sterimol/B3: 4.33311
Sterimol/B4: 8.08334	Sterimol/L: 12.6445

Surface and Volume Properties
Accessible surface: 457.851	Positive charged surface: 236.862	Negative charged surface: 220.989	Volume: 239.375
Hydrophobic surface: 426.584	Hydrophilic surface: 31.267

Pharmacophoric Properties
Hydrogen bond donors: 0	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.