MMsINC Database Search


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MMsINC code: MMs00522906

Type: Neutral
Formula: C₁₄H₁₀N₂O₆

SMILES:

Oc1c(cccc1NC(=O)c1ccc([N+](=O)[O-])cc1)C(O)=O

InChI:

InChI=1/C14H10N2O6/c17-12-10(14(19)20)2-1-3-11(12)15-13(18)8-4-6-9(7-5-8)16(21)22/h1-7,17H,(H,15,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.066 kcal/mol

Physical Properties
Molecular Weight: 302.242 g/mol	logS: -3.75255	SlogP: 2.2509	Reactive groups: 0

Topological Properties
Globularity: 0.0155226	Sterimol/B1: 2.1804	Sterimol/B2: 2.51606	Sterimol/B3: 2.99625
Sterimol/B4: 6.22876	Sterimol/L: 17.0395

Surface and Volume Properties
Accessible surface: 492.374	Positive charged surface: 235.424	Negative charged surface: 256.949	Volume: 251.5
Hydrophobic surface: 251.966	Hydrophilic surface: 240.408

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00522907
CHEMBLOCK-ZINC01429479