MMsINC Database Search


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MMsINC code: MMs02181534

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

O(C)c1ccc(cc1)-c1ncc2c(c1)cccc2

InChI:

InChI=1/C16H13NO/c1-18-15-8-6-12(7-9-15)16-10-13-4-2-3-5-14(13)11-17-16/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4966 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -4.45018	SlogP: 3.9104	Reactive groups: 0

Topological Properties
Globularity: 0.00346446	Sterimol/B1: 2.37445	Sterimol/B2: 2.37467	Sterimol/B3: 3.29796
Sterimol/B4: 5.20963	Sterimol/L: 16.2303

Surface and Volume Properties
Accessible surface: 474.43	Positive charged surface: 288.502	Negative charged surface: 166.885	Volume: 240.5
Hydrophobic surface: 449.74	Hydrophilic surface: 24.69

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.