MMsINC Database Search


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

MMsINC code: MMs02635104

Type: Neutral
Formula: C₁₅H₁₄BrNO

SMILES:

Brc1cc(\C=N\C(C)c2ccccc2)c(O)cc1

InChI:

InChI=1/C15H14BrNO/c1-11(12-5-3-2-4-6-12)17-10-13-9-14(16)7-8-15(13)18/h2-11,18H,1H3/b17-10+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0088 kcal/mol

Physical Properties
Molecular Weight: 304.187 g/mol	logS: -4.30931	SlogP: 4.4303	Reactive groups: 0

Topological Properties
Globularity: 0.131144	Sterimol/B1: 2.13713	Sterimol/B2: 2.17872	Sterimol/B3: 6.0232
Sterimol/B4: 6.13055	Sterimol/L: 14.7314

Surface and Volume Properties
Accessible surface: 509.78	Positive charged surface: 251.456	Negative charged surface: 258.324	Volume: 264.125
Hydrophobic surface: 447.957	Hydrophilic surface: 61.823

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.