MMsINC Database Search


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MMsINC code: MMs00125047

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

o1c2c(nc1-c1ccccc1C)cc(cc2)C

InChI:

InChI=1/C15H13NO/c1-10-7-8-14-13(9-10)16-15(17-14)12-6-4-3-5-11(12)2/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8745 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -5.64839	SlogP: 4.11164	Reactive groups: 0

Topological Properties
Globularity: 0.0373818	Sterimol/B1: 2.4477	Sterimol/B2: 3.40459	Sterimol/B3: 3.44367
Sterimol/B4: 4.81315	Sterimol/L: 14.8196

Surface and Volume Properties
Accessible surface: 454.579	Positive charged surface: 264.268	Negative charged surface: 190.311	Volume: 226.5
Hydrophobic surface: 424.92	Hydrophilic surface: 29.659

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.