MMsINC Database Search


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MMsINC code: MMs03037677

Type: Ionized
Formula: C₁₃H₇N₂O₇-

SMILES:

O(c1ccc([N+](=O)[O-])cc1C(=O)[O-])c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H8N2O7/c16-13(17)11-7-9(15(20)21)3-6-12(11)22-10-4-1-8(2-5-10)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)=86.9683 kcal/mol

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

Topological Properties
Globularity: 0.110232	Sterimol/B1: 2.47283	Sterimol/B2: 4.27825	Sterimol/B3: 4.98271
Sterimol/B4: 5.67241	Sterimol/L: 15.2212

Surface and Volume Properties
Accessible surface: 493.361	Positive charged surface: 160.27	Negative charged surface: 333.09	Volume: 239.875
Hydrophobic surface: 242.051	Hydrophilic surface: 251.31

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

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Parent related molecule:

MMs03037676
PUBCHEM-ZINC03672295