MMsINC Database Search


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MMsINC code: MMs00115259

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

O(C)c1cc(ccc1O)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C14H12N2O2/c1-18-13-8-9(6-7-12(13)17)14-15-10-4-2-3-5-11(10)16-14/h2-8,17H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0343 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -4.17867	SlogP: 2.9441	Reactive groups: 0

Topological Properties
Globularity: 0.00621682	Sterimol/B1: 2.21878	Sterimol/B2: 2.36628	Sterimol/B3: 2.38383
Sterimol/B4: 7.22844	Sterimol/L: 14.3464

Surface and Volume Properties
Accessible surface: 465.978	Positive charged surface: 299.004	Negative charged surface: 166.974	Volume: 228.375
Hydrophobic surface: 373.127	Hydrophilic surface: 92.851

Pharmacophoric Properties
Hydrogen bond donors: 3	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.