MMsINC Database Search


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MMsINC code: MMs00274887

Type: Ionized
Formula: C₁₄H₁₀NO₂-

SMILES:

O=C([O-])Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C14H11NO2/c16-14(17)9-15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)15/h1-8H,9H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1188 kcal/mol

Physical Properties
Molecular Weight: 224.239 g/mol	logS: -3.67176	SlogP: 1.8108	Reactive groups: 0

Topological Properties
Globularity: 0.0441158	Sterimol/B1: 2.69152	Sterimol/B2: 2.86121	Sterimol/B3: 2.97154
Sterimol/B4: 7.09076	Sterimol/L: 11.9723

Surface and Volume Properties
Accessible surface: 416.366	Positive charged surface: 187.477	Negative charged surface: 216.627	Volume: 212.875
Hydrophobic surface: 337.322	Hydrophilic surface: 79.044

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

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Parent related molecule:

MMs00274886
ASINEX-ZINC02565464