MMsINC Database Search


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MMsINC code: MMs02051051

Type: Neutral
Formula: C₁₆H₁₃BrN₂O₃

SMILES:

Br\C(=C\c1ccccc1)\C(=O)Nc1ccc([N+](=O)[O-])cc1C

InChI:

InChI=1/C16H13BrN2O3/c1-11-9-13(19(21)22)7-8-15(11)18-16(20)14(17)10-12-5-3-2-4-6-12/h2-10H,1H3,(H,18,20)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.838 kcal/mol

Physical Properties
Molecular Weight: 361.195 g/mol	logS: -5.97047	SlogP: 4.38662	Reactive groups: 0

Topological Properties
Globularity: 0.0306501	Sterimol/B1: 2.10833	Sterimol/B2: 2.55649	Sterimol/B3: 3.94371
Sterimol/B4: 6.53393	Sterimol/L: 18.0213

Surface and Volume Properties
Accessible surface: 539.389	Positive charged surface: 225.907	Negative charged surface: 313.483	Volume: 291.125
Hydrophobic surface: 429.016	Hydrophilic surface: 110.373

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.