MMsINC Database Search


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MMsINC code: MMs00459420

Type: Ionized
Formula: C₁₇H₁₂NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)Cc1ccccc1

InChI:

InChI=1/C17H13NO2/c19-17(20)15-11-13(10-12-6-2-1-3-7-12)18-16-9-5-4-8-14(15)16/h1-9,11H,10H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6279 kcal/mol

Physical Properties
Molecular Weight: 262.288 g/mol	logS: -4.15912	SlogP: 2.18907	Reactive groups: 0

Topological Properties
Globularity: 0.0978745	Sterimol/B1: 2.20941	Sterimol/B2: 3.99046	Sterimol/B3: 5.14229
Sterimol/B4: 6.12026	Sterimol/L: 13.7116

Surface and Volume Properties
Accessible surface: 486.418	Positive charged surface: 247.384	Negative charged surface: 233.525	Volume: 254.25
Hydrophobic surface: 392.258	Hydrophilic surface: 94.16

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:

MMs00459419
AURORAFEINCHEMIE-ZINC03958127