MMsINC Database Search


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MMsINC code: MMs00031609

Type: Neutral
Formula: C₁₆H₁₆BrN₃O₃

SMILES:

Brc1cc2c(NC(=O)C3N(CCN(C3)C(=O)C3CC3)C2=O)cc1

InChI:

InChI=1/C16H16BrN3O3/c17-10-3-4-12-11(7-10)16(23)20-6-5-19(15(22)9-1-2-9)8-13(20)14(21)18-12/h3-4,7,9,13H,1-2,5-6,8H2,(H,18,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.838 kcal/mol

Physical Properties
Molecular Weight: 378.226 g/mol	logS: -3.39062	SlogP: 1.4642	Reactive groups: 0

Topological Properties
Globularity: 0.0947012	Sterimol/B1: 2.50464	Sterimol/B2: 4.86772	Sterimol/B3: 4.88616
Sterimol/B4: 4.9313	Sterimol/L: 16.1203

Surface and Volume Properties
Accessible surface: 547.319	Positive charged surface: 297.714	Negative charged surface: 249.605	Volume: 303.125
Hydrophobic surface: 392.031	Hydrophilic surface: 155.288

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.