MMsINC Database Search


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MMsINC code: MMs02094325

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O=C(C1CC1c1ccccc1)c1ncccc1

InChI:

InChI=1/C15H13NO/c17-15(14-8-4-5-9-16-14)13-10-12(13)11-6-2-1-3-7-11/h1-9,12-13H,10H2/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8187 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -2.39559	SlogP: 3.068	Reactive groups: 0

Topological Properties
Globularity: 0.133922	Sterimol/B1: 2.41925	Sterimol/B2: 3.54476	Sterimol/B3: 3.71641
Sterimol/B4: 6.6068	Sterimol/L: 12.9776

Surface and Volume Properties
Accessible surface: 456.191	Positive charged surface: 278.1	Negative charged surface: 178.092	Volume: 230.125
Hydrophobic surface: 410.971	Hydrophilic surface: 45.22

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

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.