MMsINC Database Search


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

MMsINC code: MMs02609405

Type: Neutral
Formula: C₁₇H₁₅BrN₄

SMILES:

Brc1cc(cnc1)-c1nc(nc(NCc2ccccc2)c1)C

InChI:

InChI=1/C17H15BrN4/c1-12-21-16(14-7-15(18)11-19-10-14)8-17(22-12)20-9-13-5-3-2-4-6-13/h2-8,10-11H,9H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8989 kcal/mol

Physical Properties
Molecular Weight: 355.239 g/mol	logS: -4.38308	SlogP: 4.48802	Reactive groups: 0

Topological Properties
Globularity: 0.0474756	Sterimol/B1: 2.11301	Sterimol/B2: 3.6163	Sterimol/B3: 3.61947
Sterimol/B4: 9.13199	Sterimol/L: 18.2691

Surface and Volume Properties
Accessible surface: 585.248	Positive charged surface: 320.518	Negative charged surface: 259.139	Volume: 310
Hydrophobic surface: 502.165	Hydrophilic surface: 83.083

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.