MMsINC Database Search


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MMsINC code: MMs01730831

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

Oc1cc(nc2c1cc(cc2)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1983 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -4.48057	SlogP: 3.91582	Reactive groups: 0

Topological Properties
Globularity: 0.00545669	Sterimol/B1: 2.15143	Sterimol/B2: 2.5088	Sterimol/B3: 4.12899
Sterimol/B4: 4.92693	Sterimol/L: 15.1143

Surface and Volume Properties
Accessible surface: 465.883	Positive charged surface: 255.198	Negative charged surface: 200.064	Volume: 236
Hydrophobic surface: 400.845	Hydrophilic surface: 65.038

Pharmacophoric Properties
Hydrogen bond donors: 1	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.