MMsINC Database Search


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MMsINC code: MMs02738386

Type: Neutral
Formula: C₁₇H₁₂BrN₃O₃

SMILES:

Brc1ccc(cc1)-c1nc(cc(Oc2ccc([N+](=O)[O-])cc2)n1)C

InChI:

InChI=1/C17H12BrN3O3/c1-11-10-16(24-15-8-6-14(7-9-15)21(22)23)20-17(19-11)12-2-4-13(18)5-3-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1037 kcal/mol

Physical Properties
Molecular Weight: 386.205 g/mol	logS: -7.26138	SlogP: 4.91502	Reactive groups: 0

Topological Properties
Globularity: 0.0710147	Sterimol/B1: 2.4457	Sterimol/B2: 3.47496	Sterimol/B3: 3.6639
Sterimol/B4: 11.1629	Sterimol/L: 14.0426

Surface and Volume Properties
Accessible surface: 584.037	Positive charged surface: 240.784	Negative charged surface: 337.538	Volume: 309.375
Hydrophobic surface: 481.671	Hydrophilic surface: 102.366

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.