MMsINC Database Search


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MMsINC code: MMs03548244

Type: Neutral
Formula: C₁₃H₁₆BrN₅O₅

SMILES:

BrC1CNC=2N(C1O)C(=O)c1ncn(c1N=2)C1OC(CO)C(O)C1

InChI:

InChI=1/C13H16BrN5O5/c14-5-2-15-13-17-10-9(12(23)19(13)11(5)22)16-4-18(10)8-1-6(21)7(3-20)24-8/h4-8,11,20-22H,1-3H2,(H,15,17)/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)=43.6429 kcal/mol

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

Topological Properties
Globularity: 0.0679375	Sterimol/B1: 2.58869	Sterimol/B2: 3.48376	Sterimol/B3: 4.5572
Sterimol/B4: 5.86425	Sterimol/L: 15.9468

Surface and Volume Properties
Accessible surface: 562.059	Positive charged surface: 360.021	Negative charged surface: 202.038	Volume: 299.875
Hydrophobic surface: 229.434	Hydrophilic surface: 332.625

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.