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MMsINC code: MMs00848083

Type: Ionized
Formula: C₉H₅N₂O₄-

SMILES:

O=C1N(CC(=O)[O-])C(=O)c2c1ccnc2

InChI:

InChI=1/C9H6N2O4/c12-7(13)4-11-8(14)5-1-2-10-3-6(5)9(11)15/h1-3H,4H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9138 kcal/mol

Physical Properties
Molecular Weight: 205.149 g/mol	logS: -0.93288	SlogP: -1.5725	Reactive groups: 0

Topological Properties
Globularity: 0.0646059	Sterimol/B1: 2.57952	Sterimol/B2: 2.77343	Sterimol/B3: 3.6868
Sterimol/B4: 5.34928	Sterimol/L: 12.2003

Surface and Volume Properties
Accessible surface: 364.148	Positive charged surface: 201.473	Negative charged surface: 162.675	Volume: 166.875
Hydrophobic surface: 178.436	Hydrophilic surface: 185.712

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00848082
CHEMDIV-ZINC00264926