MMsINC Database Search


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MMsINC code: MMs02770851

Type: Neutral
Formula: C₁₈H₁₅Br₂N₃O₃

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CN1C(=O)CNC1=O

InChI:

InChI=1/C18H15Br2N3O3/c19-10-1-3-15-13(5-10)14-6-11(20)2-4-16(14)22(15)8-12(24)9-23-17(25)7-21-18(23)26/h1-6,12,24H,7-9H2,(H,21,26)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9908 kcal/mol

Physical Properties
Molecular Weight: 481.144 g/mol	logS: -5.83766	SlogP: 3.4986	Reactive groups: 0

Topological Properties
Globularity: 0.0919613	Sterimol/B1: 2.90509	Sterimol/B2: 3.62406	Sterimol/B3: 3.71732
Sterimol/B4: 10.086	Sterimol/L: 14.9919

Surface and Volume Properties
Accessible surface: 620.87	Positive charged surface: 261.491	Negative charged surface: 347.655	Volume: 355.625
Hydrophobic surface: 478.1	Hydrophilic surface: 142.77

Pharmacophoric Properties
Hydrogen bond donors: 2	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.