MMsINC Database Search


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MMsINC code: MMs00885454

Type: Neutral
Formula: C₂₀H₁₇BrN₄O

SMILES:

Brc1ccc(-n2cc(c3c2ncnc3NCCO)-c2ccccc2)cc1

InChI:

InChI=1/C20H17BrN4O/c21-15-6-8-16(9-7-15)25-12-17(14-4-2-1-3-5-14)18-19(22-10-11-26)23-13-24-20(18)25/h1-9,12-13,26H,10-11H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8036 kcal/mol

Physical Properties
Molecular Weight: 409.287 g/mol	logS: -6.95452	SlogP: 4.2542	Reactive groups: 0

Topological Properties
Globularity: 0.0557116	Sterimol/B1: 2.4829	Sterimol/B2: 3.10528	Sterimol/B3: 3.39819
Sterimol/B4: 9.10403	Sterimol/L: 17.4661

Surface and Volume Properties
Accessible surface: 616.166	Positive charged surface: 350.69	Negative charged surface: 260.854	Volume: 352
Hydrophobic surface: 506.676	Hydrophilic surface: 109.49

Pharmacophoric Properties
Hydrogen bond donors: 2	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.