MMsINC Database Search


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MMsINC code: MMs00846388

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

OC1N(Cc2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C15H13NO2/c17-14-12-8-4-5-9-13(12)15(18)16(14)10-11-6-2-1-3-7-11/h1-9,14,17H,10H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1187 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -2.99351	SlogP: 2.6954	Reactive groups: 0

Topological Properties
Globularity: 0.134973	Sterimol/B1: 2.23808	Sterimol/B2: 3.88433	Sterimol/B3: 4.55328
Sterimol/B4: 5.24707	Sterimol/L: 13.1667

Surface and Volume Properties
Accessible surface: 458.096	Positive charged surface: 255.476	Negative charged surface: 202.619	Volume: 234.5
Hydrophobic surface: 374.753	Hydrophilic surface: 83.343

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.