MMsINC Database Search


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MMsINC code: MMs00488803

Type: Neutral
Formula: C₁₅H₁₁NO₂

SMILES:

O=C1N(c2ccccc2C)C(=O)c2c1cccc2

InChI:

InChI=1/C15H11NO2/c1-10-6-2-5-9-13(10)16-14(17)11-7-3-4-8-12(11)15(16)18/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.389 kcal/mol

Physical Properties
Molecular Weight: 237.258 g/mol	logS: -3.91906	SlogP: 2.79562	Reactive groups: 0

Topological Properties
Globularity: 0.125325	Sterimol/B1: 2.21207	Sterimol/B2: 3.99491	Sterimol/B3: 4.00002
Sterimol/B4: 6.25349	Sterimol/L: 13.723

Surface and Volume Properties
Accessible surface: 442.927	Positive charged surface: 220.961	Negative charged surface: 221.966	Volume: 227.875
Hydrophobic surface: 375.933	Hydrophilic surface: 66.994

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.