MMsINC Database Search


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MMsINC code: MMs00913592

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

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

InChI:

InChI=1/C18H14N2O2/c1-2-6-15(21)20-14-10-5-9-13-16(14)17(19-20)11-7-3-4-8-12(11)18(13)22/h3-5,7-10H,2,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1931 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -5.49576	SlogP: 3.688	Reactive groups: 0

Topological Properties
Globularity: 0.0103987	Sterimol/B1: 2.37525	Sterimol/B2: 2.37583	Sterimol/B3: 4.21517
Sterimol/B4: 7.88838	Sterimol/L: 15.1914

Surface and Volume Properties
Accessible surface: 516.461	Positive charged surface: 302.104	Negative charged surface: 208.683	Volume: 277.75
Hydrophobic surface: 411.443	Hydrophilic surface: 105.018

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.