MMsINC Database Search


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

MMsINC code: MMs01231598

Type: Neutral
Formula: C₁₄H₁₂BrN₃O

SMILES:

Brc1cc(C2=NNC(C2)c2ccncc2)c(O)cc1

InChI:

InChI=1/C14H12BrN3O/c15-10-1-2-14(19)11(7-10)13-8-12(17-18-13)9-3-5-16-6-4-9/h1-7,12,17,19H,8H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1926 kcal/mol

Physical Properties
Molecular Weight: 318.174 g/mol	logS: -2.75081	SlogP: 3.0839	Reactive groups: 0

Topological Properties
Globularity: 0.110083	Sterimol/B1: 3.8851	Sterimol/B2: 4.24937	Sterimol/B3: 4.79973
Sterimol/B4: 4.96521	Sterimol/L: 14.3837

Surface and Volume Properties
Accessible surface: 502.289	Positive charged surface: 291.723	Negative charged surface: 210.566	Volume: 260.375
Hydrophobic surface: 397.755	Hydrophilic surface: 104.534

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.