MMsINC Database Search


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MMsINC code: MMs02613619

Type: Neutral
Formula: C₁₉H₁₉BrN₄

SMILES:

Brc1cc(cnc1)-c1nc(nc(N(CC)CC)c1)-c1ccccc1

InChI:

InChI=1/C19H19BrN4/c1-3-24(4-2)18-11-17(15-10-16(20)13-21-12-15)22-19(23-18)14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.608 kcal/mol

Physical Properties
Molecular Weight: 383.293 g/mol	logS: -6.09392	SlogP: 4.8143	Reactive groups: 0

Topological Properties
Globularity: 0.0532118	Sterimol/B1: 2.09788	Sterimol/B2: 2.13689	Sterimol/B3: 4.48713
Sterimol/B4: 11.1606	Sterimol/L: 14.6583

Surface and Volume Properties
Accessible surface: 613.688	Positive charged surface: 340.023	Negative charged surface: 262.033	Volume: 341.75
Hydrophobic surface: 512.298	Hydrophilic surface: 101.39

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

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Ions/Tautomers related molecules: no related molecules available.