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MMsINC code: MMs02865457

Type: Neutral
Formula: C₁₇H₁₄BrN₃O₃

SMILES:

Brc1cc(cc(-c2[nH]c3c(c2)cc(cc3)C(N)=N)c1O)CC(O)=O

InChI:

InChI=1/C17H14BrN3O3/c18-12-4-8(5-15(22)23)3-11(16(12)24)14-7-10-6-9(17(19)20)1-2-13(10)21-14/h1-4,6-7,21,24H,5H2,(H3,19,20)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3346 kcal/mol

Physical Properties
Molecular Weight: 388.221 g/mol	logS: -5.28215	SlogP: 3.21414	Reactive groups: 0

Topological Properties
Globularity: 0.0234958	Sterimol/B1: 3.00224	Sterimol/B2: 3.01494	Sterimol/B3: 3.57137
Sterimol/B4: 7.62658	Sterimol/L: 17.1101

Surface and Volume Properties
Accessible surface: 571.38	Positive charged surface: 286.509	Negative charged surface: 279.06	Volume: 312.875
Hydrophobic surface: 317.44	Hydrophilic surface: 253.94

Pharmacophoric Properties
Hydrogen bond donors: 6	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.