MMsINC Database Search


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MMsINC code: MMs00329455

Type: Ionized
Formula: C₁₃H₁₂NO₂-

SMILES:

O=C([O-])c1cc2c(nc1C)c(cc(c2)C)C

InChI:

InChI=1/C13H13NO2/c1-7-4-8(2)12-10(5-7)6-11(13(15)16)9(3)14-12/h4-6H,1-3H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.689 kcal/mol

Physical Properties
Molecular Weight: 214.244 g/mol	logS: -3.15105	SlogP: 1.52356	Reactive groups: 0

Topological Properties
Globularity: 0.0231112	Sterimol/B1: 2.40032	Sterimol/B2: 2.52138	Sterimol/B3: 3.69109
Sterimol/B4: 6.07318	Sterimol/L: 12.5513

Surface and Volume Properties
Accessible surface: 426.352	Positive charged surface: 237.971	Negative charged surface: 183.394	Volume: 211.375
Hydrophobic surface: 336.742	Hydrophilic surface: 89.61

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00329454
ASINEX-ZINC04384696