MMsINC Database Search


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MMsINC code: MMs02356925

Type: Neutral
Formula: C₈H₇BrN₂O₅

SMILES:

BrC([N+](=O)[O-])C(O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C8H7BrN2O5/c9-8(11(15)16)7(12)5-1-3-6(4-2-5)10(13)14/h1-4,7-8,12H/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1848 kcal/mol

Physical Properties
Molecular Weight: 291.057 g/mol	logS: -3.6811	SlogP: 2.1413	Reactive groups: 1

Topological Properties
Globularity: 0.0679692	Sterimol/B1: 2.45059	Sterimol/B2: 3.01667	Sterimol/B3: 3.848
Sterimol/B4: 5.22287	Sterimol/L: 12.8899

Surface and Volume Properties
Accessible surface: 401.838	Positive charged surface: 111.805	Negative charged surface: 290.033	Volume: 195.125
Hydrophobic surface: 143.287	Hydrophilic surface: 258.551

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.