MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03851638

Type: Neutral
Formula: C₁₅H₁₀BrN₃O₃

SMILES:

BrC=1C=2C(=NC(=O)C=2Nc2ccc([N+](=O)[O-])cc2)C=CC=1C

InChI:

InChI=1/C15H10BrN3O3/c1-8-2-7-11-12(13(8)16)14(15(20)18-11)17-9-3-5-10(6-4-9)19(21)22/h2-7H,1H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.656 kcal/mol

Physical Properties
Molecular Weight: 360.167 g/mol	logS: -5.85131	SlogP: 3.5896	Reactive groups: 0

Topological Properties
Globularity: 0.0844485	Sterimol/B1: 2.74671	Sterimol/B2: 3.1913	Sterimol/B3: 4.11222
Sterimol/B4: 6.41265	Sterimol/L: 15.2167

Surface and Volume Properties
Accessible surface: 506.831	Positive charged surface: 201.138	Negative charged surface: 305.693	Volume: 274.625
Hydrophobic surface: 342.897	Hydrophilic surface: 163.934

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.