MMsINC Database Search


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MMsINC code: MMs00497776

Type: Ionized
Formula: C₂₂H₁₃N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1c1c(cc2)cccc1)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H14N2O2/c25-22(26)16-11-20(17-12-23-18-8-4-3-7-15(17)18)24-19-10-9-13-5-1-2-6-14(13)21(16)19/h1-12,23H,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6175 kcal/mol

Physical Properties
Molecular Weight: 337.358 g/mol	logS: -6.76623	SlogP: 3.8998	Reactive groups: 0

Topological Properties
Globularity: 0.0103409	Sterimol/B1: 2.51782	Sterimol/B2: 3.3886	Sterimol/B3: 4.00208
Sterimol/B4: 6.26249	Sterimol/L: 16.858

Surface and Volume Properties
Accessible surface: 561.275	Positive charged surface: 247.537	Negative charged surface: 292.581	Volume: 317.25
Hydrophobic surface: 420.387	Hydrophilic surface: 140.888

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00497775
CHEMBLOCK-ZINC00101040