MMsINC Database Search


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MMsINC code: MMs00068002

Type: Ionized
Formula: C₁₅H₉N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C15H10N2O2/c18-15(19)12-9-14(10-5-7-16-8-6-10)17-13-4-2-1-3-11(12)13/h1-9H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0605 kcal/mol

Physical Properties
Molecular Weight: 249.249 g/mol	logS: -3.34031	SlogP: 1.6603	Reactive groups: 0

Topological Properties
Globularity: 0.0169491	Sterimol/B1: 2.47884	Sterimol/B2: 2.85885	Sterimol/B3: 3.63438
Sterimol/B4: 6.38217	Sterimol/L: 13.6182

Surface and Volume Properties
Accessible surface: 455.451	Positive charged surface: 241.855	Negative charged surface: 202.991	Volume: 232.625
Hydrophobic surface: 335.821	Hydrophilic surface: 119.63

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:

MMs00068001
ASINEX-ZINC00065268