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MMsINC code: MMs03917359

Type: Neutral
Formula: C₁₄H₁₀N₂O₅

SMILES:

Oc1c(cccc1[N+](=O)[O-])\C=N/c1ccc(cc1)C(O)=O

InChI:

InChI=1/C14H10N2O5/c17-13-10(2-1-3-12(13)16(20)21)8-15-11-6-4-9(5-7-11)14(18)19/h1-8,17H,(H,18,19)/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.135 kcal/mol

Physical Properties
Molecular Weight: 286.243 g/mol	logS: -3.7073	SlogP: 2.7492	Reactive groups: 0

Topological Properties
Globularity: 0.101999	Sterimol/B1: 2.097	Sterimol/B2: 3.40615	Sterimol/B3: 4.6218
Sterimol/B4: 5.71103	Sterimol/L: 13.7908

Surface and Volume Properties
Accessible surface: 462.2	Positive charged surface: 238.019	Negative charged surface: 224.18	Volume: 239.375
Hydrophobic surface: 219.801	Hydrophilic surface: 242.399

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03917360
SIAL-ZINC04530056