MMsINC Database Search


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MMsINC code: MMs02261683

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

O=Cc1ncc(c2c1c(ccc2C)C)C

InChI:

InChI=1/C13H13NO/c1-8-4-5-9(2)13-11(7-15)14-6-10(3)12(8)13/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.471 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -3.27196	SlogP: 2.97256	Reactive groups: 1

Topological Properties
Globularity: 0.127683	Sterimol/B1: 2.57346	Sterimol/B2: 3.29015	Sterimol/B3: 4.18467
Sterimol/B4: 6.29417	Sterimol/L: 10.009

Surface and Volume Properties
Accessible surface: 396.696	Positive charged surface: 244.935	Negative charged surface: 145.178	Volume: 205.25
Hydrophobic surface: 319.285	Hydrophilic surface: 77.411

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.