MMsINC Database Search


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MMsINC code: MMs01073822

Type: Ionized
Formula: C₁₅H₁₂N₂O₄-2

SMILES:

O=C([O-])c1ccc(cc1N)Cc1cc(N)c(cc1)C(=O)[O-]

InChI:

InChI=1/C15H14N2O4/c16-12-6-8(1-3-10(12)14(18)19)5-9-2-4-11(15(20)21)13(17)7-9/h1-4,6-7H,5,16-17H2,(H,18,19)(H,20,21)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4154 kcal/mol

Physical Properties
Molecular Weight: 284.271 g/mol	logS: -3.40272	SlogP: -0.83123	Reactive groups: 0

Topological Properties
Globularity: 0.145479	Sterimol/B1: 2.74323	Sterimol/B2: 2.75992	Sterimol/B3: 4.77695
Sterimol/B4: 5.16608	Sterimol/L: 15.2936

Surface and Volume Properties
Accessible surface: 490.233	Positive charged surface: 258.502	Negative charged surface: 231.731	Volume: 255.5
Hydrophobic surface: 228.306	Hydrophilic surface: 261.927

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs01073821
CHEMSTAR-ZINC00227326