MMsINC Database Search


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MMsINC code: MMs03548241

Type: Neutral
Formula: C₁₃H₁₆BrN₅O₅

SMILES:

BrC1CN2C(NC1O)=Nc1n(cnc1C2=O)C1OC(CO)C(O)C1

InChI:

InChI=1/C13H16BrN5O5/c14-5-2-18-12(23)9-10(16-13(18)17-11(5)22)19(4-15-9)8-1-6(21)7(3-20)24-8/h4-8,11,20-22H,1-3H2,(H,16,17)/t5-,6+,7-,8-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7908 kcal/mol

Physical Properties
Molecular Weight: 402.205 g/mol	logS: -1.77855	SlogP: -0.8324	Reactive groups: 0

Topological Properties
Globularity: 0.0548163	Sterimol/B1: 2.79392	Sterimol/B2: 3.53999	Sterimol/B3: 3.65602
Sterimol/B4: 6.5343	Sterimol/L: 17.4392

Surface and Volume Properties
Accessible surface: 567.83	Positive charged surface: 359.354	Negative charged surface: 208.476	Volume: 297.875
Hydrophobic surface: 228.861	Hydrophilic surface: 338.969

Pharmacophoric Properties
Hydrogen bond donors: 4	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.