MMsINC Database Search


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MMsINC code: MMs03944669

Type: Ionized
Formula: C₁₇H₁₂NO₃-

SMILES:

O(Cc1nc2c(cc1)cccc2)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H13NO3/c19-17(20)14-6-2-4-8-16(14)21-11-13-10-9-12-5-1-3-7-15(12)18-13/h1-10H,11H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1096 kcal/mol

Physical Properties
Molecular Weight: 278.287 g/mol	logS: -4.17447	SlogP: 2.4437	Reactive groups: 0

Topological Properties
Globularity: 0.0128876	Sterimol/B1: 2.41125	Sterimol/B2: 3.1336	Sterimol/B3: 4.24857
Sterimol/B4: 4.99	Sterimol/L: 16.3233

Surface and Volume Properties
Accessible surface: 499.543	Positive charged surface: 255.498	Negative charged surface: 239.333	Volume: 263.375
Hydrophobic surface: 401.254	Hydrophilic surface: 98.289

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03944668
TIMTEC-ZINC00035287