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MMsINC code: MMs01872370

Type: Ionized
Formula: C₂₀H₁₃N₂O₂-

SMILES:

O=C([O-])c1ccc(Nc2c3c(nc4c2cccc4)cccc3)cc1

InChI:

InChI=1/C20H14N2O2/c23-20(24)13-9-11-14(12-10-13)21-19-15-5-1-3-7-17(15)22-18-8-4-2-6-16(18)19/h1-12H,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7999 kcal/mol

Physical Properties
Molecular Weight: 313.336 g/mol	logS: -5.67027	SlogP: 3.4951	Reactive groups: 0

Topological Properties
Globularity: 0.103627	Sterimol/B1: 3.01749	Sterimol/B2: 3.1448	Sterimol/B3: 4.71715
Sterimol/B4: 9.31078	Sterimol/L: 15.0167

Surface and Volume Properties
Accessible surface: 540.788	Positive charged surface: 268.151	Negative charged surface: 266.527	Volume: 297.25
Hydrophobic surface: 411.967	Hydrophilic surface: 128.821

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

search links for this molecule:

Parent related molecule:

MMs01872369
IBS-ZINC03905045