MMsINC Database Search


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MMsINC code: MMs00062287

Type: Ionized
Formula: C₁₅H₉N₂O₃-

SMILES:

O=C(Nc1ccc(cc1)C#N)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H10N2O3/c16-9-10-5-7-11(8-6-10)17-14(18)12-3-1-2-4-13(12)15(19)20/h1-8H,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5891 kcal/mol

Physical Properties
Molecular Weight: 265.248 g/mol	logS: -3.93565	SlogP: 1.17408	Reactive groups: 0

Topological Properties
Globularity: 0.0121182	Sterimol/B1: 2.26921	Sterimol/B2: 2.71281	Sterimol/B3: 3.32312
Sterimol/B4: 6.0031	Sterimol/L: 16.4821

Surface and Volume Properties
Accessible surface: 475.269	Positive charged surface: 216.052	Negative charged surface: 259.217	Volume: 242
Hydrophobic surface: 298.894	Hydrophilic surface: 176.375

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00062286
ASINEX-ZINC00038838