MMsINC Database Search


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MMsINC code: MMs02279044

Type: Neutral
Formula: C₁₅H₁₁NO₂

SMILES:

OC1=C(c2c(NC1=O)cccc2)c1ccccc1

InChI:

InChI=1/C15H11NO2/c17-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-15(14)18/h1-9,17H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4624 kcal/mol

Physical Properties
Molecular Weight: 237.258 g/mol	logS: -3.66676	SlogP: 2.77339	Reactive groups: 0

Topological Properties
Globularity: 0.0882993	Sterimol/B1: 3.30414	Sterimol/B2: 3.37496	Sterimol/B3: 4.30018
Sterimol/B4: 6.12579	Sterimol/L: 12.5256

Surface and Volume Properties
Accessible surface: 434.491	Positive charged surface: 245.923	Negative charged surface: 188.568	Volume: 224.125
Hydrophobic surface: 327.882	Hydrophilic surface: 106.609

Pharmacophoric Properties
Hydrogen bond donors: 2	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.