MMsINC Database Search


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MMsINC code: MMs00016497

Type: Ionized
Formula: C₂₀H₁₃N₂O₃-

SMILES:

O1C2=CC(=N)C=CC2=C(c2c1cc(N)cc2)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C20H14N2O3/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,22H2,(H,23,24)/p-1/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2439 kcal/mol

Physical Properties
Molecular Weight: 329.335 g/mol	logS: -5.87964	SlogP: 2.11736	Reactive groups: 0

Topological Properties
Globularity: 0.131996	Sterimol/B1: 1.92304	Sterimol/B2: 3.70685	Sterimol/B3: 4.92923
Sterimol/B4: 10.9141	Sterimol/L: 12.8055

Surface and Volume Properties
Accessible surface: 539.488	Positive charged surface: 294.121	Negative charged surface: 243.823	Volume: 306.5
Hydrophobic surface: 343.652	Hydrophilic surface: 195.836

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00016496
ACROSORGANICS-ZINC03999322