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MMsINC code: MMs00025385

Type: Neutral
Formula: C₂₀H₉Br₂N₂O₉+

SMILES:

Brc1c2[o+]c3c(cc([N+](=O)[O-])c(O)c3Br)c(c2cc([N+](=O)[O-])c
1O)-c1ccccc1C(O)=O

InChI:

InChI=1/C20H8Br2N2O9/c21-14-16(25)11(23(29)30)5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(24(31)32)17(26)15(22)19(10)33-18(9)14/h1-6H,(H2-,25,26,27,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.251 kcal/mol

Physical Properties
Molecular Weight: 581.105 g/mol	logS: -10.3843	SlogP: 5.9849	Reactive groups: 0

Topological Properties
Globularity: 0.173464	Sterimol/B1: 2.45947	Sterimol/B2: 3.35161	Sterimol/B3: 7.12128
Sterimol/B4: 10.4836	Sterimol/L: 15.4422

Surface and Volume Properties
Accessible surface: 652.756	Positive charged surface: 237.743	Negative charged surface: 410.995	Volume: 388.125
Hydrophobic surface: 347.38	Hydrophilic surface: 305.376

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 3	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00025386
ALFAAESAR-ZINC05224938