MMsINC Database Search


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MMsINC code: MMs00074650

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

O(Cc1[nH]c2c(n1)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C15H14N2O2/c1-18-11-6-8-12(9-7-11)19-10-15-16-13-4-2-3-5-14(13)17-15/h2-9H,10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9341 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -3.50506	SlogP: 3.4169	Reactive groups: 0

Topological Properties
Globularity: 0.00487112	Sterimol/B1: 2.37542	Sterimol/B2: 2.3768	Sterimol/B3: 3.31698
Sterimol/B4: 4.90851	Sterimol/L: 17.8278

Surface and Volume Properties
Accessible surface: 501.46	Positive charged surface: 323.657	Negative charged surface: 177.803	Volume: 246.875
Hydrophobic surface: 438.101	Hydrophilic surface: 63.359

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.