MMsINC Database Search


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

MMsINC code: MMs00826031

Type: Neutral
Formula: C₁₄H₁₂BrN₃O₂

SMILES:

Brc1cc(C(=O)N\N=C(\C)/c2ncccc2)c(O)cc1

InChI:

InChI=1/C14H12BrN3O2/c1-9(12-4-2-3-7-16-12)17-18-14(20)11-8-10(15)5-6-13(11)19/h2-8,19H,1H3,(H,18,20)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4618 kcal/mol

Physical Properties
Molecular Weight: 334.173 g/mol	logS: -3.46753	SlogP: 2.7037	Reactive groups: 0

Topological Properties
Globularity: 0.00433319	Sterimol/B1: 2.24226	Sterimol/B2: 2.52218	Sterimol/B3: 3.31921
Sterimol/B4: 6.49476	Sterimol/L: 16.4134

Surface and Volume Properties
Accessible surface: 531.611	Positive charged surface: 267.013	Negative charged surface: 264.598	Volume: 270
Hydrophobic surface: 424.148	Hydrophilic surface: 107.463

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.