MMsINC Database Search


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MMsINC code: MMs00031642

Type: Neutral
Formula: C₁₅H₁₆BrN₃O₄

SMILES:

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

InChI:

InChI=1/C15H16BrN3O4/c1-23-8-13(20)18-4-5-19-12(7-18)14(21)17-11-3-2-9(16)6-10(11)15(19)22/h2-3,6,12H,4-5,7-8H2,1H3,(H,17,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.467 kcal/mol

Physical Properties
Molecular Weight: 382.214 g/mol	logS: -3.2244	SlogP: 0.7006	Reactive groups: 0

Topological Properties
Globularity: 0.0763734	Sterimol/B1: 2.7193	Sterimol/B2: 4.49003	Sterimol/B3: 4.69743
Sterimol/B4: 5.35908	Sterimol/L: 16.8143

Surface and Volume Properties
Accessible surface: 551.521	Positive charged surface: 331.518	Negative charged surface: 220.003	Volume: 300.75
Hydrophobic surface: 417.749	Hydrophilic surface: 133.772

Pharmacophoric Properties
Hydrogen bond donors: 1	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.