MMsINC Database Search


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

MMsINC code: MMs02795755

Type: Neutral
Formula: C₁₆H₁₅BrN₄

SMILES:

Brc1cc2c(ncnc2N(CCc2ccncc2)C)cc1

InChI:

InChI=1/C16H15BrN4/c1-21(9-6-12-4-7-18-8-5-12)16-14-10-13(17)2-3-15(14)19-11-20-16/h2-5,7-8,10-11H,6,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1562 kcal/mol

Physical Properties
Molecular Weight: 343.228 g/mol	logS: -4.03471	SlogP: 3.46617	Reactive groups: 0

Topological Properties
Globularity: 0.128585	Sterimol/B1: 2.21972	Sterimol/B2: 3.15087	Sterimol/B3: 5.52724
Sterimol/B4: 7.12938	Sterimol/L: 14.8213

Surface and Volume Properties
Accessible surface: 546.787	Positive charged surface: 338.74	Negative charged surface: 204.153	Volume: 295.875
Hydrophobic surface: 468.048	Hydrophilic surface: 78.739

Pharmacophoric Properties
Hydrogen bond donors: 0	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.