MMsINC Database Search


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MMsINC code: MMs02613621

Type: Neutral
Formula: C₁₉H₁₇BrN₄O

SMILES:

Brc1cc(cnc1)-c1nc(nc(N2CCOCC2)c1)-c1ccccc1

InChI:

InChI=1/C19H17BrN4O/c20-16-10-15(12-21-13-16)17-11-18(24-6-8-25-9-7-24)23-19(22-17)14-4-2-1-3-5-14/h1-5,10-13H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.454 kcal/mol

Physical Properties
Molecular Weight: 397.276 g/mol	logS: -5.73098	SlogP: 3.8047	Reactive groups: 0

Topological Properties
Globularity: 0.028364	Sterimol/B1: 2.53079	Sterimol/B2: 3.00341	Sterimol/B3: 3.14586
Sterimol/B4: 11.4935	Sterimol/L: 15.5031

Surface and Volume Properties
Accessible surface: 604.991	Positive charged surface: 352.679	Negative charged surface: 241.241	Volume: 337.75
Hydrophobic surface: 539.712	Hydrophilic surface: 65.279

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.