MMsINC Database Search


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MMsINC code: MMs03218168

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O=C1c2c(CCC1c1cccnc1)cccc2

InChI:

InChI=1/C15H13NO/c17-15-13-6-2-1-4-11(13)7-8-14(15)12-5-3-9-16-10-12/h1-6,9-10,14H,7-8H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7509 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -2.83467	SlogP: 2.99427	Reactive groups: 0

Topological Properties
Globularity: 0.0803331	Sterimol/B1: 3.33929	Sterimol/B2: 3.5512	Sterimol/B3: 3.96944
Sterimol/B4: 4.30111	Sterimol/L: 14.0818

Surface and Volume Properties
Accessible surface: 433.361	Positive charged surface: 272.393	Negative charged surface: 160.968	Volume: 225.25
Hydrophobic surface: 390.064	Hydrophilic surface: 43.297

Pharmacophoric Properties
Hydrogen bond donors: 0	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.