MMsINC Database Search


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MMsINC code: MMs00005536

Type: Neutral
Formula: C₉H₇NO

SMILES:

[O-][n+]1c2c(cccc2)ccc1

InChI:

InChI=1/C9H7NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.026 kcal/mol

Physical Properties
Molecular Weight: 145.161 g/mol	logS: -2.30671	SlogP: 1.4732	Reactive groups: 0

Topological Properties
Globularity: 2.27896e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09848	Sterimol/B3: 3.31572
Sterimol/B4: 5.24143	Sterimol/L: 9.63922

Surface and Volume Properties
Accessible surface: 318.453	Positive charged surface: 143.594	Negative charged surface: 169.323	Volume: 140.75
Hydrophobic surface: 281.283	Hydrophilic surface: 37.17

Pharmacophoric Properties
Hydrogen bond donors: 0	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.