MMsINC Database Search


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MMsINC code: MMs02288940

Type: Neutral
Formula: C₁₀H₇NO₂

SMILES:

O=C1C=CC(=O)c2nc(ccc12)C

InChI:

InChI=1/C10H7NO2/c1-6-2-3-7-8(12)4-5-9(13)10(7)11-6/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1474 kcal/mol

Physical Properties
Molecular Weight: 173.171 g/mol	logS: -1.85753	SlogP: 1.32522	Reactive groups: 1

Topological Properties
Globularity: 0.0123497	Sterimol/B1: 2.09808	Sterimol/B2: 2.51201	Sterimol/B3: 3.80826
Sterimol/B4: 4.94173	Sterimol/L: 11.1128

Surface and Volume Properties
Accessible surface: 350.601	Positive charged surface: 182.755	Negative charged surface: 167.846	Volume: 161.875
Hydrophobic surface: 243.837	Hydrophilic surface: 106.764

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.