MMsINC Database Search


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MMsINC code: MMs00031659

Type: Neutral
Formula: C₁₉H₁₆BrN₃O₃

SMILES:

Brc1cc2c(NC(=O)C3N(CCN(C3)C(=O)c3ccccc3)C2=O)cc1

InChI:

InChI=1/C19H16BrN3O3/c20-13-6-7-15-14(10-13)19(26)23-9-8-22(11-16(23)17(24)21-15)18(25)12-4-2-1-3-5-12/h1-7,10,16H,8-9,11H2,(H,21,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.681 kcal/mol

Physical Properties
Molecular Weight: 414.259 g/mol	logS: -4.84966	SlogP: 2.368	Reactive groups: 0

Topological Properties
Globularity: 0.144031	Sterimol/B1: 2.40968	Sterimol/B2: 4.56223	Sterimol/B3: 5.08939
Sterimol/B4: 7.21508	Sterimol/L: 15.5625

Surface and Volume Properties
Accessible surface: 590.189	Positive charged surface: 293.468	Negative charged surface: 296.721	Volume: 331.75
Hydrophobic surface: 467.977	Hydrophilic surface: 122.212

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.