MMsINC Database Search


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MMsINC code: MMs02322192

Type: Ionized
Formula: C₁₃H₇N₂O₇-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4434 kcal/mol

Physical Properties
Molecular Weight: 303.206 g/mol	logS: -4.9779	SlogP: 1.6588	Reactive groups: 0

Topological Properties
Globularity: 0.111237	Sterimol/B1: 2.89301	Sterimol/B2: 4.6093	Sterimol/B3: 4.62965
Sterimol/B4: 5.03881	Sterimol/L: 15.3328

Surface and Volume Properties
Accessible surface: 485.977	Positive charged surface: 158.924	Negative charged surface: 327.053	Volume: 239.125
Hydrophobic surface: 238.727	Hydrophilic surface: 247.25

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs02322191
NCID-ZINC01689775