MMsINC Database Search


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MMsINC code: MMs00264208

Type: Ionized
Formula: C₁₄H₁₀NO₂-

SMILES:

O=C([O-])c1cc2c3c(n(c2cc1)C)cccc3

InChI:

InChI=1/C14H11NO2/c1-15-12-5-3-2-4-10(12)11-8-9(14(16)17)6-7-13(11)15/h2-8H,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7435 kcal/mol

Physical Properties
Molecular Weight: 224.239 g/mol	logS: -3.64532	SlogP: 2.0542	Reactive groups: 0

Topological Properties
Globularity: 0.00805396	Sterimol/B1: 2.06768	Sterimol/B2: 2.08643	Sterimol/B3: 2.5218
Sterimol/B4: 7.35394	Sterimol/L: 13.3914

Surface and Volume Properties
Accessible surface: 421.064	Positive charged surface: 209.175	Negative charged surface: 200.715	Volume: 213.625
Hydrophobic surface: 331.261	Hydrophilic surface: 89.803

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

MMs00264207
ASINEX-ZINC02140081