MMsINC Database Search


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MMsINC code: MMs03250122

Type: Neutral
Formula: C₉H₁₄BrN₃O₅

SMILES:

BrC1=CN(C2OC(CO)C(O)C2O)C(=O)NC1N

InChI:

InChI=1/C9H14BrN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-8,14-16H,2,11H2,(H,12,17)/t4-,5+,6+,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9454 kcal/mol

Physical Properties
Molecular Weight: 324.131 g/mol	logS: -0.21551	SlogP: -1.9194	Reactive groups: 0

Topological Properties
Globularity: 0.0864634	Sterimol/B1: 3.1988	Sterimol/B2: 3.51922	Sterimol/B3: 4.4914
Sterimol/B4: 5.62022	Sterimol/L: 11.9474

Surface and Volume Properties
Accessible surface: 458.526	Positive charged surface: 272.386	Negative charged surface: 186.141	Volume: 234.25
Hydrophobic surface: 202.045	Hydrophilic surface: 256.481

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.