MMsINC Database Search


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MMsINC code: MMs02816027

Type: Neutral
Formula: C₁₁H₉NO

SMILES:

Oc1c2nc(ccc2ccc1)C=C

InChI:

InChI=1/C11H9NO/c1-2-9-7-6-8-4-3-5-10(13)11(8)12-9/h2-7,13H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0124 kcal/mol

Physical Properties
Molecular Weight: 171.199 g/mol	logS: -2.23418	SlogP: 2.5834	Reactive groups: 0

Topological Properties
Globularity: 0.00436652	Sterimol/B1: 2.13519	Sterimol/B2: 2.21624	Sterimol/B3: 3.34799
Sterimol/B4: 5.68898	Sterimol/L: 11.8738

Surface and Volume Properties
Accessible surface: 370.513	Positive charged surface: 197.445	Negative charged surface: 167.532	Volume: 172.625
Hydrophobic surface: 266.719	Hydrophilic surface: 103.794

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.