MMsINC Database Search


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MMsINC code: MMs00504552

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O=C1N(c2cccc(C)c2C)C(=O)c2c1cc(N)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8013 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -4.11386	SlogP: 2.68624	Reactive groups: 0

Topological Properties
Globularity: 0.0977977	Sterimol/B1: 2.52033	Sterimol/B2: 3.84154	Sterimol/B3: 4.2876
Sterimol/B4: 6.04104	Sterimol/L: 14.8781

Surface and Volume Properties
Accessible surface: 486.223	Positive charged surface: 269.385	Negative charged surface: 216.839	Volume: 254.75
Hydrophobic surface: 358.53	Hydrophilic surface: 127.693

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.