MMsINC Database Search


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

MMsINC code: MMs00946338

Type: Neutral
Formula: C₂₀H₁₄BrN₃O₂

SMILES:

Brc1cc(ccc1)-c1nc2n(C=CC=C2)c1Nc1cc2OCOc2cc1

InChI:

InChI=1/C20H14BrN3O2/c21-14-5-3-4-13(10-14)19-20(24-9-2-1-6-18(24)23-19)22-15-7-8-16-17(11-15)26-12-25-16/h1-11,22H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.908 kcal/mol

Physical Properties
Molecular Weight: 408.255 g/mol	logS: -5.98797	SlogP: 5.2824	Reactive groups: 0

Topological Properties
Globularity: 0.0761755	Sterimol/B1: 2.53757	Sterimol/B2: 3.69826	Sterimol/B3: 3.72603
Sterimol/B4: 11.7758	Sterimol/L: 14.9213

Surface and Volume Properties
Accessible surface: 598.692	Positive charged surface: 305.295	Negative charged surface: 293.397	Volume: 337.625
Hydrophobic surface: 514.875	Hydrophilic surface: 83.817

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.