MMsINC Database Search


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MMsINC code: MMs00480610

Type: Ionized
Formula: C₁₄H₉N₂O₃-

SMILES:

Oc1ccccc1-c1[nH]c2cc(ccc2n1)C(=O)[O-]

InChI:

InChI=1/C14H10N2O3/c17-12-4-2-1-3-9(12)13-15-10-6-5-8(14(18)19)7-11(10)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)=35.152 kcal/mol

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

Topological Properties
Globularity: 3.49778e-08	Sterimol/B1: 2.09768	Sterimol/B2: 2.09825	Sterimol/B3: 2.53934
Sterimol/B4: 5.69445	Sterimol/L: 15.594

Surface and Volume Properties
Accessible surface: 452.372	Positive charged surface: 215.595	Negative charged surface: 236.776	Volume: 228.625
Hydrophobic surface: 300.781	Hydrophilic surface: 151.591

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

search links for this molecule:

Parent related molecule:

MMs00480609
AURORAFEINCHEMIE-ZINC06740836