MMsINC Database Search


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MMsINC code: MMs02601528

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

O=C1c2c(-c3nn(c4c3c1ccc4)C(=O)C(C)C)cccc2

InChI:

InChI=1/C18H14N2O2/c1-10(2)18(22)20-14-9-5-8-13-15(14)16(19-20)11-6-3-4-7-12(11)17(13)21/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5651 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -5.18231	SlogP: 3.5439	Reactive groups: 0

Topological Properties
Globularity: 0.0379838	Sterimol/B1: 2.48935	Sterimol/B2: 4.13499	Sterimol/B3: 4.72099
Sterimol/B4: 7.10735	Sterimol/L: 13.9124

Surface and Volume Properties
Accessible surface: 512.013	Positive charged surface: 287.524	Negative charged surface: 218.503	Volume: 274.375
Hydrophobic surface: 396.632	Hydrophilic surface: 115.381

Pharmacophoric Properties
Hydrogen bond donors: 0	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.