MMsINC Database Search


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MMsINC code: MMs00501285

Type: Neutral
Formula: C₁₅H₁₄BrN₃O₂

SMILES:

Brc1cc(cnc1)C(=O)Nc1ccc(cc1)C(=O)N(C)C

InChI:

InChI=1/C15H14BrN3O2/c1-19(2)15(21)10-3-5-13(6-4-10)18-14(20)11-7-12(16)9-17-8-11/h3-9H,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.669 kcal/mol

Physical Properties
Molecular Weight: 348.2 g/mol	logS: -3.22726	SlogP: 2.7982	Reactive groups: 0

Topological Properties
Globularity: 0.0291084	Sterimol/B1: 2.93715	Sterimol/B2: 3.46738	Sterimol/B3: 4.08515
Sterimol/B4: 4.90987	Sterimol/L: 17.4799

Surface and Volume Properties
Accessible surface: 543.24	Positive charged surface: 324.312	Negative charged surface: 218.928	Volume: 285
Hydrophobic surface: 453.965	Hydrophilic surface: 89.275

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.