MMsINC Database Search


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MMsINC code: MMs00083082

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

o1c2c(nc1-c1cc(N)c(OC)cc1)cccc2

InChI:

InChI=1/C14H12N2O2/c1-17-12-7-6-9(8-10(12)15)14-16-11-4-2-3-5-13(11)18-14/h2-8H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7184 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -4.47181	SlogP: 3.0856	Reactive groups: 0

Topological Properties
Globularity: 0.00350479	Sterimol/B1: 2.37341	Sterimol/B2: 2.37698	Sterimol/B3: 2.9692
Sterimol/B4: 5.77045	Sterimol/L: 15.7734

Surface and Volume Properties
Accessible surface: 467.634	Positive charged surface: 314.578	Negative charged surface: 153.056	Volume: 229.125
Hydrophobic surface: 365.903	Hydrophilic surface: 101.731

Pharmacophoric Properties
Hydrogen bond donors: 1	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.