MMsINC Database Search


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MMsINC code: MMs02304183

Type: Neutral
Formula: C₁₀H₇NO₂

SMILES:

O=C1C=CC(=O)c2c1cc(nc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7357 kcal/mol

Physical Properties
Molecular Weight: 173.171 g/mol	logS: -1.70461	SlogP: 1.32522	Reactive groups: 1

Topological Properties
Globularity: 0.0125567	Sterimol/B1: 2.09858	Sterimol/B2: 2.51203	Sterimol/B3: 4.25762
Sterimol/B4: 4.54033	Sterimol/L: 11.1417

Surface and Volume Properties
Accessible surface: 350.635	Positive charged surface: 199.717	Negative charged surface: 150.918	Volume: 161.5
Hydrophobic surface: 251.582	Hydrophilic surface: 99.053

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.