MMsINC Database Search


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MMsINC code: MMs02368335

Type: Neutral
Formula: C₁₀H₇NO₂

SMILES:

O=C1C=CC(=O)Nc2c1cccc2

InChI:

InChI=1/C10H7NO2/c12-9-5-6-10(13)11-8-4-2-1-3-7(8)9/h1-6H,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6131 kcal/mol

Physical Properties
Molecular Weight: 173.171 g/mol	logS: -2.54654	SlogP: 1.3776	Reactive groups: 1

Topological Properties
Globularity: 0.0872215	Sterimol/B1: 2.67698	Sterimol/B2: 3.20358	Sterimol/B3: 3.4538
Sterimol/B4: 4.68543	Sterimol/L: 9.8898

Surface and Volume Properties
Accessible surface: 343.6	Positive charged surface: 167.338	Negative charged surface: 176.262	Volume: 159.75
Hydrophobic surface: 238.428	Hydrophilic surface: 105.172

Pharmacophoric Properties
Hydrogen bond donors: 1	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.