MMsINC Database Search


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MMsINC code: MMs02237971

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

O=C1NC(=O)c2c1c(c1[nH]c3c(c1c2)cccc3)CC

InChI:

InChI=1/C16H12N2O2/c1-2-8-13-11(15(19)18-16(13)20)7-10-9-5-3-4-6-12(9)17-14(8)10/h3-7,17H,2H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9897 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -4.85299	SlogP: 2.76707	Reactive groups: 0

Topological Properties
Globularity: 0.0309103	Sterimol/B1: 2.05141	Sterimol/B2: 2.47615	Sterimol/B3: 3.41259
Sterimol/B4: 8.28364	Sterimol/L: 13.356

Surface and Volume Properties
Accessible surface: 458.824	Positive charged surface: 247.598	Negative charged surface: 199.975	Volume: 242.625
Hydrophobic surface: 298.917	Hydrophilic surface: 159.907

Pharmacophoric Properties
Hydrogen bond donors: 2	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.