MMsINC Database Search


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MMsINC code: MMs01081930

Type: Neutral
Formula: C₁₄H₁₁BrN₂O₃

SMILES:

Brc1cc(ccc1NC(=O)c1ccccc1[N+](=O)[O-])C

InChI:

InChI=1/C14H11BrN2O3/c1-9-6-7-12(11(15)8-9)16-14(18)10-4-2-3-5-13(10)17(19)20/h2-8H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6894 kcal/mol

Physical Properties
Molecular Weight: 335.157 g/mol	logS: -5.70941	SlogP: 3.91802	Reactive groups: 0

Topological Properties
Globularity: 0.0749384	Sterimol/B1: 3.3689	Sterimol/B2: 4.16642	Sterimol/B3: 4.73941
Sterimol/B4: 4.99568	Sterimol/L: 15.1918

Surface and Volume Properties
Accessible surface: 505.957	Positive charged surface: 205.452	Negative charged surface: 300.505	Volume: 261.625
Hydrophobic surface: 417.75	Hydrophilic surface: 88.207

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.