MMsINC Database Search


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MMsINC code: MMs02549293

Type: Ionized
Formula: C₁₂H₉N₂O₂-

SMILES:

O=C([O-])c1cc(ccc1)-c1ncccc1N

InChI:

InChI=1/C12H10N2O2/c13-10-5-2-6-14-11(10)8-3-1-4-9(7-8)12(15)16/h1-7H,13H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7553 kcal/mol

Physical Properties
Molecular Weight: 213.216 g/mol	logS: -2.47265	SlogP: 0.6943	Reactive groups: 0

Topological Properties
Globularity: 0.116462	Sterimol/B1: 2.097	Sterimol/B2: 2.38075	Sterimol/B3: 4.22346
Sterimol/B4: 5.86152	Sterimol/L: 12.9905

Surface and Volume Properties
Accessible surface: 408.067	Positive charged surface: 226.089	Negative charged surface: 180.791	Volume: 201.125
Hydrophobic surface: 256.336	Hydrophilic surface: 151.731

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:

MMs02549292
OAKWOOD-ZINC04244087