MMsINC Database Search


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

MMsINC code: MMs03245256

Type: Neutral
Formula: C₁₅H₁₂BrN₃O₄

SMILES:

Brc1cc(\C=N\NC(=O)c2cccnc2)c(OCC(O)=O)cc1

InChI:

InChI=1/C15H12BrN3O4/c16-12-3-4-13(23-9-14(20)21)11(6-12)8-18-19-15(22)10-2-1-5-17-7-10/h1-8H,9H2,(H,19,22)(H,20,21)/b18-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.603 kcal/mol

Physical Properties
Molecular Weight: 378.182 g/mol	logS: -3.41662	SlogP: 2.0714	Reactive groups: 0

Topological Properties
Globularity: 0.00303649	Sterimol/B1: 2.37052	Sterimol/B2: 2.37967	Sterimol/B3: 6.04174
Sterimol/B4: 6.2124	Sterimol/L: 16.8973

Surface and Volume Properties
Accessible surface: 559.497	Positive charged surface: 323.442	Negative charged surface: 236.054	Volume: 297
Hydrophobic surface: 404.942	Hydrophilic surface: 154.555

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs03245257
PUBCHEM-ZINC05344509