MMsINC Database Search


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MMsINC code: MMs03003530

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

OC(Cc1ccccc1)c1ncccc1

InChI:

InChI=1/C13H13NO/c15-13(12-8-4-5-9-14-12)10-11-6-2-1-3-7-11/h1-9,13,15H,10H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1428 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -1.88005	SlogP: 2.45317	Reactive groups: 0

Topological Properties
Globularity: 0.052529	Sterimol/B1: 3.03878	Sterimol/B2: 3.24682	Sterimol/B3: 3.53689
Sterimol/B4: 3.82063	Sterimol/L: 14.1789

Surface and Volume Properties
Accessible surface: 424.651	Positive charged surface: 258.928	Negative charged surface: 165.723	Volume: 206.875
Hydrophobic surface: 384.693	Hydrophilic surface: 39.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.