MMsINC Database Search


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MMsINC code: MMs03780394

Type: Neutral
Formula: C₁₄H₈N₂O₆

SMILES:

O1c2c(cc([N+](=O)[O-])cc2C)C(=O)c2cc([N+](=O)[O-])ccc12

InChI:

InChI=1/C14H8N2O6/c1-7-4-9(16(20)21)6-11-13(17)10-5-8(15(18)19)2-3-12(10)22-14(7)11/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6746 kcal/mol

Physical Properties
Molecular Weight: 300.226 g/mol	logS: -5.74757	SlogP: 3.14812	Reactive groups: 0

Topological Properties
Globularity: 0.00916943	Sterimol/B1: 1.969	Sterimol/B2: 2.31947	Sterimol/B3: 2.50756
Sterimol/B4: 7.4832	Sterimol/L: 15.4588

Surface and Volume Properties
Accessible surface: 470.199	Positive charged surface: 185.635	Negative charged surface: 284.564	Volume: 240.375
Hydrophobic surface: 269.731	Hydrophilic surface: 200.468

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.