MMsINC Database Search


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

MMsINC code: MMs00503502

Type: Neutral
Formula: C₁₄H₁₂BrN₃O₂

SMILES:

Brc1cc(ccc1OC)\C=N\NC(=O)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.154 kcal/mol

Physical Properties
Molecular Weight: 334.173 g/mol	logS: -3.42078	SlogP: 2.6166	Reactive groups: 0

Topological Properties
Globularity: 0.00228123	Sterimol/B1: 2.37383	Sterimol/B2: 2.37529	Sterimol/B3: 3.83065
Sterimol/B4: 5.60334	Sterimol/L: 18.153

Surface and Volume Properties
Accessible surface: 545.325	Positive charged surface: 324.213	Negative charged surface: 221.112	Volume: 274.5
Hydrophobic surface: 450.623	Hydrophilic surface: 94.702

Pharmacophoric Properties
Hydrogen bond donors: 1	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.