MMsINC Database Search


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MMsINC code: MMs01736290

Type: Neutral
Formula: C₁₈H₁₄N₂O

SMILES:

o1c(ccc1-c1nc2c(n1C)cccc2)-c1ccccc1

InChI:

InChI=1/C18H14N2O/c1-20-15-10-6-5-9-14(15)19-18(20)17-12-11-16(21-17)13-7-3-2-4-8-13/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.937 kcal/mol

Physical Properties
Molecular Weight: 274.323 g/mol	logS: -6.34688	SlogP: 4.8595	Reactive groups: 0

Topological Properties
Globularity: 0.00602089	Sterimol/B1: 2.49813	Sterimol/B2: 2.55492	Sterimol/B3: 2.75794
Sterimol/B4: 6.48465	Sterimol/L: 16.9579

Surface and Volume Properties
Accessible surface: 516.44	Positive charged surface: 299.627	Negative charged surface: 216.813	Volume: 275
Hydrophobic surface: 494.89	Hydrophilic surface: 21.55

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.