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MMsINC code: MMs02259542

Type: Neutral
Formula: C₁₁H₈N₂O₅

SMILES:

O(C)c1c2nc(ccc2c([N+](=O)[O-])cc1)C(O)=O

InChI:

InChI=1/C11H8N2O5/c1-18-9-5-4-8(13(16)17)6-2-3-7(11(14)15)12-10(6)9/h2-5H,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3249 kcal/mol

Physical Properties
Molecular Weight: 248.194 g/mol	logS: -2.93635	SlogP: 1.8498	Reactive groups: 0

Topological Properties
Globularity: 0.0143841	Sterimol/B1: 2.44108	Sterimol/B2: 2.46373	Sterimol/B3: 2.57123
Sterimol/B4: 8.65543	Sterimol/L: 11.2184

Surface and Volume Properties
Accessible surface: 425.829	Positive charged surface: 223.967	Negative charged surface: 195.8	Volume: 203.375
Hydrophobic surface: 217.386	Hydrophilic surface: 208.443

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02259543
NCID-ZINC01607923