MMsINC Database Search


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MMsINC code: MMs02697628

Type: Neutral
Formula: C₁₄H₁₁BrN₂O₃

SMILES:

Brc1cc(C)c(NC(=O)c2ccccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C14H11BrN2O3/c1-9-8-10(15)6-7-12(9)16-14(18)11-4-2-3-5-13(11)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)=88.2844 kcal/mol

Physical Properties
Molecular Weight: 335.157 g/mol	logS: -5.39596	SlogP: 3.91802	Reactive groups: 0

Topological Properties
Globularity: 0.0264799	Sterimol/B1: 2.10985	Sterimol/B2: 2.55802	Sterimol/B3: 3.38643
Sterimol/B4: 7.29458	Sterimol/L: 15.5095

Surface and Volume Properties
Accessible surface: 492.899	Positive charged surface: 193.757	Negative charged surface: 299.142	Volume: 262
Hydrophobic surface: 400.533	Hydrophilic surface: 92.366

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.