MMsINC Database Search


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MMsINC code: MMs01072270

Type: Ionized
Formula: C₂₀H₁₂NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)-c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H13NO2/c22-20(23)17-12-19(21-18-11-4-3-9-16(17)18)15-10-5-7-13-6-1-2-8-14(13)15/h1-12H,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2387 kcal/mol

Physical Properties
Molecular Weight: 298.321 g/mol	logS: -6.47633	SlogP: 3.4185	Reactive groups: 0

Topological Properties
Globularity: 0.0992111	Sterimol/B1: 2.62031	Sterimol/B2: 3.10821	Sterimol/B3: 4.29684
Sterimol/B4: 7.41476	Sterimol/L: 14.4871

Surface and Volume Properties
Accessible surface: 518.164	Positive charged surface: 240.442	Negative charged surface: 259.835	Volume: 289.375
Hydrophobic surface: 426.451	Hydrophilic surface: 91.713

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

search links for this molecule:

Parent related molecule:

MMs01072269
CHEMSTAR-ZINC00035816