MMsINC Database Search


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MMsINC code: MMs02484728

Type: Neutral
Formula: C₉H₁₂BrN₃O₄

SMILES:

BrC1C(O)C(OC1N1C=CC(=NC1=O)N)CO

InChI:

InChI=1/C9H12BrN3O4/c10-6-7(15)4(3-14)17-8(6)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)/t4-,6+,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2927 kcal/mol

Physical Properties
Molecular Weight: 306.116 g/mol	logS: -1.36848	SlogP: -0.4456	Reactive groups: 0

Topological Properties
Globularity: 0.0897186	Sterimol/B1: 3.37379	Sterimol/B2: 3.38184	Sterimol/B3: 3.42551
Sterimol/B4: 6.54997	Sterimol/L: 11.863

Surface and Volume Properties
Accessible surface: 436.412	Positive charged surface: 248.545	Negative charged surface: 187.867	Volume: 221.75
Hydrophobic surface: 139.32	Hydrophilic surface: 297.092

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.