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MMsINC code: MMs02258887

Type: Ionized
Formula: C₁₃H₁₀N₂O₆-2

SMILES:

O=C1N(C(CCC(=O)[O-])C(=O)[O-])C(=O)c2c1cc(N)cc2

InChI:

InChI=1/C13H12N2O6/c14-6-1-2-7-8(5-6)12(19)15(11(7)18)9(13(20)21)3-4-10(16)17/h1-2,5,9H,3-4,14H2,(H,16,17)(H,20,21)/p-2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7205 kcal/mol

Physical Properties
Molecular Weight: 290.231 g/mol	logS: -2.25188	SlogP: -2.4866	Reactive groups: 0

Topological Properties
Globularity: 0.156009	Sterimol/B1: 2.89238	Sterimol/B2: 4.85848	Sterimol/B3: 5.33961
Sterimol/B4: 5.35882	Sterimol/L: 13.1384

Surface and Volume Properties
Accessible surface: 473.964	Positive charged surface: 222.823	Negative charged surface: 251.14	Volume: 242.125
Hydrophobic surface: 172.664	Hydrophilic surface: 301.3

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs02258886
NCID-ZINC01607044