MMsINC Database Search


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MMsINC code: MMs01729546

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

O=C(n1cc(c2c1cccc2)-c1ccncc1)C

InChI:

InChI=1/C15H12N2O/c1-11(18)17-10-14(12-6-8-16-9-7-12)13-4-2-3-5-15(13)17/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6401 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -3.1317	SlogP: 3.3634	Reactive groups: 0

Topological Properties
Globularity: 0.0638525	Sterimol/B1: 1.969	Sterimol/B2: 2.72264	Sterimol/B3: 3.26498
Sterimol/B4: 8.87096	Sterimol/L: 12.1814

Surface and Volume Properties
Accessible surface: 447.323	Positive charged surface: 270.786	Negative charged surface: 171.922	Volume: 234.75
Hydrophobic surface: 384.879	Hydrophilic surface: 62.444

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.