MMsINC Database Search


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MMsINC code: MMs02809382

Type: Neutral
Formula: C₁₁H₉NO

SMILES:

O=CCc1nc2c(cc1)cccc2

InChI:

InChI=1/C11H9NO/c13-8-7-10-6-5-9-3-1-2-4-11(9)12-10/h1-6,8H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1605 kcal/mol

Physical Properties
Molecular Weight: 171.199 g/mol	logS: -2.19392	SlogP: 1.97617	Reactive groups: 1

Topological Properties
Globularity: 0.0402284	Sterimol/B1: 2.99138	Sterimol/B2: 3.06084	Sterimol/B3: 4.02419
Sterimol/B4: 4.43989	Sterimol/L: 11.6403

Surface and Volume Properties
Accessible surface: 374.24	Positive charged surface: 214.842	Negative charged surface: 153.862	Volume: 170.25
Hydrophobic surface: 299.169	Hydrophilic surface: 75.071

Pharmacophoric Properties
Hydrogen bond donors: 0	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.