MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00006860

Type: Neutral
Formula: C₉H₇NO₂

SMILES:

Oc1c2[n+]([O-])cccc2ccc1

InChI:

InChI=1/C9H7NO2/c11-8-5-1-3-7-4-2-6-10(12)9(7)8/h1-6,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3444 kcal/mol

Physical Properties
Molecular Weight: 161.16 g/mol	logS: -1.94476	SlogP: 1.1788	Reactive groups: 0

Topological Properties
Globularity: 0.00749813	Sterimol/B1: 2.17117	Sterimol/B2: 2.18559	Sterimol/B3: 3.09333
Sterimol/B4: 5.72921	Sterimol/L: 9.89749

Surface and Volume Properties
Accessible surface: 327.983	Positive charged surface: 164.007	Negative charged surface: 158.44	Volume: 148.75
Hydrophobic surface: 255.217	Hydrophilic surface: 72.766

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.