MMsINC Database Search


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MMsINC code: MMs02213023

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

Oc1ccc(Nc2cc3c(cc2)cccc3)cc1

InChI:

InChI=1/C16H13NO/c18-16-9-7-14(8-10-16)17-15-6-5-12-3-1-2-4-13(12)11-15/h1-11,17-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3493 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -4.52113	SlogP: 4.289	Reactive groups: 0

Topological Properties
Globularity: 0.041592	Sterimol/B1: 2.87224	Sterimol/B2: 2.95434	Sterimol/B3: 3.10725
Sterimol/B4: 4.64741	Sterimol/L: 14.9247

Surface and Volume Properties
Accessible surface: 454.306	Positive charged surface: 255.437	Negative charged surface: 190.495	Volume: 236.125
Hydrophobic surface: 383.435	Hydrophilic surface: 70.871

Pharmacophoric Properties
Hydrogen bond donors: 2	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.