MMsINC Database Search


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MMsINC code: MMs00476566

Type: Ionized
Formula: C₁₄H₉N₂O₃-

SMILES:

Oc1cc(ccc1)-c1[nH]c2cc(ccc2n1)C(=O)[O-]

InChI:

InChI=1/C14H10N2O3/c17-10-3-1-2-8(6-10)13-15-11-5-4-9(14(18)19)7-12(11)16-13/h1-7,17H,(H,15,16)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5841 kcal/mol

Physical Properties
Molecular Weight: 253.237 g/mol	logS: -4.35814	SlogP: 1.299	Reactive groups: 0

Topological Properties
Globularity: 1.43119e-05	Sterimol/B1: 2.09978	Sterimol/B2: 2.11855	Sterimol/B3: 2.47594
Sterimol/B4: 5.92614	Sterimol/L: 15.5661

Surface and Volume Properties
Accessible surface: 452.716	Positive charged surface: 219.458	Negative charged surface: 233.258	Volume: 227.5
Hydrophobic surface: 281.619	Hydrophilic surface: 171.097

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs00476565
AURORAFEINCHEMIE-ZINC05886385