MMsINC Database Search


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MMsINC code: MMs00008005

Type: Neutral
Formula: C₁₀H₇NO₂

SMILES:

Oc1c2nc(ccc2ccc1)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6364 kcal/mol

Physical Properties
Molecular Weight: 173.171 g/mol	logS: -1.7705	SlogP: 1.7529	Reactive groups: 1

Topological Properties
Globularity: 0.00526969	Sterimol/B1: 2.18202	Sterimol/B2: 2.18822	Sterimol/B3: 3.66765
Sterimol/B4: 5.07932	Sterimol/L: 11.0272

Surface and Volume Properties
Accessible surface: 356.092	Positive charged surface: 201.171	Negative charged surface: 149.385	Volume: 160.25
Hydrophobic surface: 217.244	Hydrophilic surface: 138.848

Pharmacophoric Properties
Hydrogen bond donors: 1	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.