MMsINC Database Search


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MMsINC code: MMs02195423

Type: Neutral
Formula: C₁₉H₁₃NO

SMILES:

Oc1ccccc1-c1nc2c(c3c(cc2)cccc3)cc1

InChI:

InChI=1/C19H13NO/c21-19-8-4-3-7-16(19)18-12-10-15-14-6-2-1-5-13(14)9-11-17(15)20-18/h1-12,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1524 kcal/mol

Physical Properties
Molecular Weight: 271.319 g/mol	logS: -5.88453	SlogP: 4.7606	Reactive groups: 0

Topological Properties
Globularity: 0.00136685	Sterimol/B1: 2.11948	Sterimol/B2: 2.17664	Sterimol/B3: 3.73643
Sterimol/B4: 4.78465	Sterimol/L: 16.3318

Surface and Volume Properties
Accessible surface: 494.715	Positive charged surface: 246.33	Negative charged surface: 226.243	Volume: 267.75
Hydrophobic surface: 441.888	Hydrophilic surface: 52.827

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.