MMsINC Database Search


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MMsINC code: MMs00102606

Type: Neutral
Formula: C₁₅H₁₁NO₂

SMILES:

OC(=O)c1n(c2c(c1)cccc2)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7551 kcal/mol

Physical Properties
Molecular Weight: 237.258 g/mol	logS: -3.51497	SlogP: 3.3287	Reactive groups: 0

Topological Properties
Globularity: 0.088087	Sterimol/B1: 3.11688	Sterimol/B2: 3.31315	Sterimol/B3: 3.38882
Sterimol/B4: 7.08753	Sterimol/L: 12.6179

Surface and Volume Properties
Accessible surface: 440.679	Positive charged surface: 235.297	Negative charged surface: 200.035	Volume: 226.625
Hydrophobic surface: 355.863	Hydrophilic surface: 84.816

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

MMs00102607
ASINEX-ZINC00264464