MMsINC Database Search


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MMsINC code: MMs01072633

Type: Neutral
Formula: C₁₇H₁₃NO

SMILES:

O=C(Nc1c2c(ccc1)cccc2)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.029 kcal/mol

Physical Properties
Molecular Weight: 247.297 g/mol	logS: -5.23275	SlogP: 4.0921	Reactive groups: 0

Topological Properties
Globularity: 0.0122931	Sterimol/B1: 2.46968	Sterimol/B2: 2.66341	Sterimol/B3: 4.18261
Sterimol/B4: 5.82488	Sterimol/L: 14.7902

Surface and Volume Properties
Accessible surface: 473.16	Positive charged surface: 239.924	Negative charged surface: 223.768	Volume: 249.125
Hydrophobic surface: 443.242	Hydrophilic surface: 29.918

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