MMsINC Database Search


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MMsINC code: MMs03264546

Type: Neutral
Formula: C₁₅H₁₁NO₂

SMILES:

O1c2cc(N)ccc2C=C(c2ccccc2)C1=O

InChI:

InChI=1/C15H11NO2/c16-12-7-6-11-8-13(10-4-2-1-3-5-10)15(17)18-14(11)9-12/h1-9H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.644 kcal/mol

Physical Properties
Molecular Weight: 237.258 g/mol	logS: -4.26937	SlogP: 2.7284	Reactive groups: 0

Topological Properties
Globularity: 0.0411164	Sterimol/B1: 2.89606	Sterimol/B2: 3.31093	Sterimol/B3: 3.73985
Sterimol/B4: 4.1609	Sterimol/L: 15.0537

Surface and Volume Properties
Accessible surface: 452.594	Positive charged surface: 251.981	Negative charged surface: 200.613	Volume: 228.125
Hydrophobic surface: 335.348	Hydrophilic surface: 117.246

Pharmacophoric Properties
Hydrogen bond donors: 1	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.