MMsINC Database Search


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MMsINC code: MMs02321640

Type: Neutral
Formula: C₁₃H₈N₂O₇

SMILES:

O(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc(ccc1)C(O)=O

InChI:

InChI=1/C13H8N2O7/c16-13(17)8-2-1-3-10(6-8)22-12-5-4-9(14(18)19)7-11(12)15(20)21/h1-7H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2126 kcal/mol

Physical Properties
Molecular Weight: 304.214 g/mol	logS: -4.71745	SlogP: 2.9935	Reactive groups: 0

Topological Properties
Globularity: 0.115451	Sterimol/B1: 2.305	Sterimol/B2: 3.5628	Sterimol/B3: 5.20285
Sterimol/B4: 6.19353	Sterimol/L: 13.9874

Surface and Volume Properties
Accessible surface: 480.561	Positive charged surface: 189.278	Negative charged surface: 291.284	Volume: 240.75
Hydrophobic surface: 221.766	Hydrophilic surface: 258.795

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02321641
NCID-ZINC01689067