MMsINC Database Search


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MMsINC code: MMs02963921

Type: Ionized
Formula: C₂₁H₁₁N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1c1c(cc2)cccc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C21H12N2O2/c22-12-13-5-7-15(8-6-13)19-11-17(21(24)25)20-16-4-2-1-3-14(16)9-10-18(20)23-19/h1-11H,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3682 kcal/mol

Physical Properties
Molecular Weight: 323.331 g/mol	logS: -6.82726	SlogP: 3.29018	Reactive groups: 0

Topological Properties
Globularity: 0.015387	Sterimol/B1: 2.5434	Sterimol/B2: 3.59268	Sterimol/B3: 4.48388
Sterimol/B4: 5.75728	Sterimol/L: 18.4842

Surface and Volume Properties
Accessible surface: 551.889	Positive charged surface: 239.31	Negative charged surface: 292.61	Volume: 305.25
Hydrophobic surface: 380.448	Hydrophilic surface: 171.441

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02963920
PUBCHEM-ZINC02942631