MMsINC Database Search


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MMsINC code: MMs00830975

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O(CC)c1nc(nc2c1cccc2)-c1ccccc1O

InChI:

InChI=1/C16H14N2O2/c1-2-20-16-11-7-3-5-9-13(11)17-15(18-16)12-8-4-6-10-14(12)19/h3-10,19H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6263 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -5.14698	SlogP: 3.4011	Reactive groups: 0

Topological Properties
Globularity: 0.0123323	Sterimol/B1: 2.37321	Sterimol/B2: 2.3785	Sterimol/B3: 2.43583
Sterimol/B4: 9.80946	Sterimol/L: 13.9518

Surface and Volume Properties
Accessible surface: 499.683	Positive charged surface: 303.074	Negative charged surface: 185.511	Volume: 260.75
Hydrophobic surface: 414.528	Hydrophilic surface: 85.155

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.