MMsINC Database Search


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MMsINC code: MMs01084210

Type: Ionized
Formula: C₁₉H₁₁N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1c1c(cc2)cccc1)-c1cccnc1

InChI:

InChI=1/C19H12N2O2/c22-19(23)15-10-17(13-5-3-9-20-11-13)21-16-8-7-12-4-1-2-6-14(12)18(15)16/h1-11H,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.511 kcal/mol

Physical Properties
Molecular Weight: 299.309 g/mol	logS: -5.21819	SlogP: 2.8135	Reactive groups: 0

Topological Properties
Globularity: 0.0154776	Sterimol/B1: 2.68468	Sterimol/B2: 3.38202	Sterimol/B3: 4.47111
Sterimol/B4: 5.68523	Sterimol/L: 16.4705

Surface and Volume Properties
Accessible surface: 515.51	Positive charged surface: 257.184	Negative charged surface: 236.452	Volume: 279.625
Hydrophobic surface: 404.177	Hydrophilic surface: 111.333

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:

MMs01084209
CHEMSTAR-ZINC03148574