MMsINC Database Search


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MMsINC code: MMs02312263

Type: Ionized
Formula: C₁₃H₇N₂O₇-

SMILES:

O(c1ccc([N+](=O)[O-])cc1C(=O)[O-])c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H8N2O7/c16-13(17)11-7-9(15(20)21)4-5-12(11)22-10-3-1-2-8(6-10)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)=83.9286 kcal/mol

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

Topological Properties
Globularity: 0.159521	Sterimol/B1: 3.88646	Sterimol/B2: 3.89353	Sterimol/B3: 4.62937
Sterimol/B4: 6.05824	Sterimol/L: 13.3567

Surface and Volume Properties
Accessible surface: 474.758	Positive charged surface: 156.121	Negative charged surface: 318.637	Volume: 239.75
Hydrophobic surface: 240.899	Hydrophilic surface: 233.859

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:

MMs02312262
NCID-ZINC01677208