MMsINC Database Search


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MMsINC code: MMs03608086

Type: Neutral
Formula: C₁₇H₁₆BrN₃O₃

SMILES:

Brc1ccccc1C(=O)NC(C(=O)N\N=C\c1ccc(O)cc1)C

InChI:

InChI=1/C17H16BrN3O3/c1-11(20-17(24)14-4-2-3-5-15(14)18)16(23)21-19-10-12-6-8-13(22)9-7-12/h2-11,22H,1H3,(H,20,24)(H,21,23)/b19-10+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.937 kcal/mol

Physical Properties
Molecular Weight: 390.237 g/mol	logS: -4.76637	SlogP: 2.4233	Reactive groups: 0

Topological Properties
Globularity: 0.0172972	Sterimol/B1: 2.16278	Sterimol/B2: 2.40071	Sterimol/B3: 4.86405
Sterimol/B4: 6.97167	Sterimol/L: 19.6161

Surface and Volume Properties
Accessible surface: 627.473	Positive charged surface: 325.855	Negative charged surface: 301.618	Volume: 324.125
Hydrophobic surface: 460.597	Hydrophilic surface: 166.876

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.