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MMsINC code: MMs00832589

Type: Neutral
Formula: C₁₅H₁₀BrN₃O₂

SMILES:

Brc1cc2c(ncnc2Nc2ccc(cc2)C(O)=O)cc1

InChI:

InChI=1/C15H10BrN3O2/c16-10-3-6-13-12(7-10)14(18-8-17-13)19-11-4-1-9(2-5-11)15(20)21/h1-8H,(H,20,21)(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5347 kcal/mol

Physical Properties
Molecular Weight: 344.168 g/mol	logS: -5.12579	SlogP: 3.8341	Reactive groups: 0

Topological Properties
Globularity: 0.0205112	Sterimol/B1: 2.17209	Sterimol/B2: 3.46374	Sterimol/B3: 3.79059
Sterimol/B4: 6.26884	Sterimol/L: 15.9137

Surface and Volume Properties
Accessible surface: 515.748	Positive charged surface: 246.048	Negative charged surface: 264.421	Volume: 271
Hydrophobic surface: 348.41	Hydrophilic surface: 167.338

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00832590
CHEMDIV-ZINC00099101