MMsINC Database Search


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MMsINC code: MMs01293240

Type: Ionized
Formula: C₇H₃BrNO₅-

SMILES:

Brc1ccc(C(=O)[O-])c([N+](=O)[O-])c1O

InChI:

InChI=1/C7H4BrNO5/c8-4-2-1-3(7(11)12)5(6(4)10)9(13)14/h1-2,10H,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2896 kcal/mol

Physical Properties
Molecular Weight: 261.007 g/mol	logS: -3.1334	SlogP: 0.4264	Reactive groups: 0

Topological Properties
Globularity: 0.0443178	Sterimol/B1: 2.44044	Sterimol/B2: 2.73901	Sterimol/B3: 3.02983
Sterimol/B4: 6.17663	Sterimol/L: 10.8067

Surface and Volume Properties
Accessible surface: 356.772	Positive charged surface: 83.6744	Negative charged surface: 273.097	Volume: 164.875
Hydrophobic surface: 170.861	Hydrophilic surface: 185.911

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01293239
ENAMINE-ZINC03167848