MMsINC Database Search


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MMsINC code: MMs03217270

Type: Neutral
Formula: C₉H₇NO₂

SMILES:

O1c2cc(N)ccc2C=CC1=O

InChI:

InChI=1/C9H7NO2/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5268 kcal/mol

Physical Properties
Molecular Weight: 161.16 g/mol	logS: -2.49188	SlogP: 1.201	Reactive groups: 0

Topological Properties
Globularity: 1.34689e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0987	Sterimol/B3: 2.54123
Sterimol/B4: 5.43544	Sterimol/L: 10.8744

Surface and Volume Properties
Accessible surface: 332.819	Positive charged surface: 185.471	Negative charged surface: 147.348	Volume: 147.625
Hydrophobic surface: 205.202	Hydrophilic surface: 127.617

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.