MMsINC Database Search


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MMsINC code: MMs03171217

Type: Neutral
Formula: C₇H₆BrNO₃

SMILES:

BrCc1ccc([N+](=O)[O-])cc1O

InChI:

InChI=1/C7H6BrNO3/c8-4-5-1-2-6(9(11)12)3-7(5)10/h1-3,10H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.247 kcal/mol

Physical Properties
Molecular Weight: 232.033 g/mol	logS: -2.88025	SlogP: 2.4617	Reactive groups: 1

Topological Properties
Globularity: 0.048226	Sterimol/B1: 2.30672	Sterimol/B2: 2.57376	Sterimol/B3: 3.74487
Sterimol/B4: 5.16702	Sterimol/L: 11.1405

Surface and Volume Properties
Accessible surface: 357.753	Positive charged surface: 129.902	Negative charged surface: 227.851	Volume: 162.75
Hydrophobic surface: 141.331	Hydrophilic surface: 216.422

Pharmacophoric Properties
Hydrogen bond donors: 1	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.