MMsINC Database Search


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MMsINC code: MMs00693038

Type: Neutral
Formula: C₁₀H₉NO

SMILES:

Oc1c2ncccc2ccc1C

InChI:

InChI=1/C10H9NO/c1-7-4-5-8-3-2-6-11-9(8)10(7)12/h2-6,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3181 kcal/mol

Physical Properties
Molecular Weight: 159.188 g/mol	logS: -1.77194	SlogP: 2.24882	Reactive groups: 0

Topological Properties
Globularity: 0.0173532	Sterimol/B1: 2.11526	Sterimol/B2: 2.50377	Sterimol/B3: 3.77728
Sterimol/B4: 4.46954	Sterimol/L: 11.0014

Surface and Volume Properties
Accessible surface: 344.702	Positive charged surface: 219.38	Negative charged surface: 120.011	Volume: 160
Hydrophobic surface: 285.447	Hydrophilic surface: 59.255

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

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Ions/Tautomers related molecules: no related molecules available.