MMsINC Database Search


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MMsINC code: MMs02667419

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

OC(c1ccccc1C)c1ccncc1

InChI:

InChI=1/C13H13NO/c1-10-4-2-3-5-12(10)13(15)11-6-8-14-9-7-11/h2-9,13,15H,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6814 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -2.13958	SlogP: 2.56722	Reactive groups: 0

Topological Properties
Globularity: 0.19381	Sterimol/B1: 2.17152	Sterimol/B2: 3.42903	Sterimol/B3: 3.7626
Sterimol/B4: 6.2858	Sterimol/L: 11.1977

Surface and Volume Properties
Accessible surface: 400.459	Positive charged surface: 250.854	Negative charged surface: 149.605	Volume: 205.375
Hydrophobic surface: 345.942	Hydrophilic surface: 54.517

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.