MMsINC Database Search


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MMsINC code: MMs02168861

Type: Neutral
Formula: C₁₅H₁₁NO

SMILES:

o1c2c(nc1\C=C\c1ccccc1)cccc2

InChI:

InChI=1/C15H11NO/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h1-11H/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.008 kcal/mol

Physical Properties
Molecular Weight: 221.259 g/mol	logS: -4.09399	SlogP: 3.9982	Reactive groups: 0

Topological Properties
Globularity: 9.20865e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.10006	Sterimol/B3: 3.74513
Sterimol/B4: 4.12458	Sterimol/L: 16.0322

Surface and Volume Properties
Accessible surface: 461.718	Positive charged surface: 236.594	Negative charged surface: 225.124	Volume: 224.75
Hydrophobic surface: 415.369	Hydrophilic surface: 46.349

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.