MMsINC Database Search


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MMsINC code: MMs00294685

Type: Neutral
Formula: C₁₇H₁₃NO

SMILES:

Oc1ccc(cc1)\C=C/c1nc2c(cc1)cccc2

InChI:

InChI=1/C17H13NO/c19-16-11-6-13(7-12-16)5-9-15-10-8-14-3-1-2-4-17(14)18-15/h1-12,19H/b9-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9474 kcal/mol

Physical Properties
Molecular Weight: 247.297 g/mol	logS: -4.01167	SlogP: 4.1108	Reactive groups: 0

Topological Properties
Globularity: 0.175677	Sterimol/B1: 3.25196	Sterimol/B2: 3.3312	Sterimol/B3: 3.88276
Sterimol/B4: 6.90404	Sterimol/L: 11.6861

Surface and Volume Properties
Accessible surface: 463.347	Positive charged surface: 264.695	Negative charged surface: 195.769	Volume: 249.25
Hydrophobic surface: 399.488	Hydrophilic surface: 63.859

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.