MMsINC Database Search


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MMsINC code: MMs00338893

Type: Tautomer
Formula: C₁₇H₁₆BrN₃O₃

SMILES:

Brc1ccc(NC(=O)\C=C(\NNC(=O)c2cc(O)ccc2)/C)cc1

InChI:

InChI=1/C17H16BrN3O3/c1-11(9-16(23)19-14-7-5-13(18)6-8-14)20-21-17(24)12-3-2-4-15(22)10-12/h2-10,20,22H,1H3,(H,19,23)(H,21,24)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.831 kcal/mol

Physical Properties
Molecular Weight: 390.237 g/mol	logS: -4.5319	SlogP: 2.9316	Reactive groups: 0

Topological Properties
Globularity: 0.0221712	Sterimol/B1: 2.32576	Sterimol/B2: 2.79616	Sterimol/B3: 3.79024
Sterimol/B4: 8.02525	Sterimol/L: 20.3083

Surface and Volume Properties
Accessible surface: 619.833	Positive charged surface: 294.96	Negative charged surface: 324.873	Volume: 322.625
Hydrophobic surface: 471.682	Hydrophilic surface: 148.151

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Parent related molecule:

MMs00338892
ASINEX-ZINC04459924