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MMsINC code: MMs01938741

Type: Neutral
Formula: C₁₂H₁₂N₂O₆

SMILES:

OC(=O)C1(Cc2cc([N+](=O)[O-])ccc2N(C1)C)C(O)=O

InChI:

InChI=1/C12H12N2O6/c1-13-6-12(10(15)16,11(17)18)5-7-4-8(14(19)20)2-3-9(7)13/h2-4H,5-6H2,1H3,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9054 kcal/mol

Physical Properties
Molecular Weight: 280.236 g/mol	logS: -1.90911	SlogP: 0.74267	Reactive groups: 0

Topological Properties
Globularity: 0.158806	Sterimol/B1: 2.13341	Sterimol/B2: 2.94528	Sterimol/B3: 4.52851
Sterimol/B4: 7.68776	Sterimol/L: 12.9007

Surface and Volume Properties
Accessible surface: 446.386	Positive charged surface: 247.47	Negative charged surface: 198.917	Volume: 228.75
Hydrophobic surface: 204.723	Hydrophilic surface: 241.663

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

MMs01938742
IBS-ZINC05322614