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MMsINC code: MMs01011408

Type: Neutral
Formula: C₂₀H₁₄BrN₃O₂

SMILES:

Brc1ccccc1-c1nc2n[nH]c(c2c(c1)C(O)=O)-c1ccc(cc1)C

InChI:

InChI=1/C20H14BrN3O2/c1-11-6-8-12(9-7-11)18-17-14(20(25)26)10-16(22-19(17)24-23-18)13-4-2-3-5-15(13)21/h2-10H,1H3,(H,25,26)(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2306 kcal/mol

Physical Properties
Molecular Weight: 408.255 g/mol	logS: -7.97059	SlogP: 5.06102	Reactive groups: 0

Topological Properties
Globularity: 0.0596017	Sterimol/B1: 3.58073	Sterimol/B2: 3.78071	Sterimol/B3: 5.15074
Sterimol/B4: 5.92748	Sterimol/L: 18.0374

Surface and Volume Properties
Accessible surface: 597.657	Positive charged surface: 301.814	Negative charged surface: 290.569	Volume: 339
Hydrophobic surface: 443.853	Hydrophilic surface: 153.804

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01011409
CHEMDIV-ZINC06748981