MMsINC Database Search


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MMsINC code: MMs02890220

Type: Neutral
Formula: C₁₂H₉NO₂

SMILES:

OC(=O)c1ccc(nc1)-c1ccccc1

InChI:

InChI=1/C12H9NO2/c14-12(15)10-6-7-11(13-8-10)9-4-2-1-3-5-9/h1-8H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4691 kcal/mol

Physical Properties
Molecular Weight: 199.209 g/mol	logS: -2.49132	SlogP: 2.4468	Reactive groups: 0

Topological Properties
Globularity: 1.87424e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09932	Sterimol/B3: 3.60948
Sterimol/B4: 3.91158	Sterimol/L: 13.96

Surface and Volume Properties
Accessible surface: 399.697	Positive charged surface: 217.205	Negative charged surface: 176.956	Volume: 191.875
Hydrophobic surface: 289.846	Hydrophilic surface: 109.851

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02890221
PUBCHEM-ZINC02506130