MMsINC Database Search


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MMsINC code: MMs03853102

Type: Neutral
Formula: C₁₆H₁₁NO

SMILES:

O=Cc1ccc(cc1)-c1cc2c(nc1)cccc2

InChI:

InChI=1/C16H11NO/c18-11-12-5-7-13(8-6-12)15-9-14-3-1-2-4-16(14)17-10-15/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1692 kcal/mol

Physical Properties
Molecular Weight: 233.27 g/mol	logS: -4.40591	SlogP: 3.7143	Reactive groups: 1

Topological Properties
Globularity: 3.00044e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10357	Sterimol/B3: 2.79275
Sterimol/B4: 5.23805	Sterimol/L: 15.3687

Surface and Volume Properties
Accessible surface: 451.765	Positive charged surface: 234.006	Negative charged surface: 201.152	Volume: 234.125
Hydrophobic surface: 370.011	Hydrophilic surface: 81.754

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.