MMsINC Database Search


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MMsINC code: MMs02503897

Type: Neutral
Formula: C₁₂H₁₈BrN₅O₅

SMILES:

BrC1(C)C(OCC)N(C2OC(CO)C(N=[N+]=[N-])C2)C(=O)NC1=O

InChI:

InChI=1/C12H18BrN5O5/c1-3-22-10-12(2,13)9(20)15-11(21)18(10)8-4-6(16-17-14)7(5-19)23-8/h6-8,10,19H,3-5H2,1-2H3,(H,15,20,21)/t6-,7-,8-,10+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6873 kcal/mol

Physical Properties
Molecular Weight: 392.21 g/mol	logS: -2.14337	SlogP: 1.2605	Reactive groups: 1

Topological Properties
Globularity: 0.319453	Sterimol/B1: 2.33438	Sterimol/B2: 3.0559	Sterimol/B3: 6.94043
Sterimol/B4: 7.20227	Sterimol/L: 12.2706

Surface and Volume Properties
Accessible surface: 532.543	Positive charged surface: 284.76	Negative charged surface: 247.782	Volume: 298.875
Hydrophobic surface: 206.255	Hydrophilic surface: 326.288

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.