MMsINC Database Search


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MMsINC code: MMs02496106

Type: Neutral
Formula: C₁₂H₁₈BrN₃O₇

SMILES:

BrC=1C(=O)N(C)C(OC)=NC=1NC1OC(CO)C(O)C(O)C1O

InChI:

InChI=1/C12H18BrN3O7/c1-16-11(21)5(13)9(15-12(16)22-2)14-10-8(20)7(19)6(18)4(3-17)23-10/h4,6-8,10,14,17-20H,3H2,1-2H3/t4-,6+,7+,8+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1749 kcal/mol

Physical Properties
Molecular Weight: 396.194 g/mol	logS: -1.28026	SlogP: -2.4768	Reactive groups: 0

Topological Properties
Globularity: 0.218085	Sterimol/B1: 4.17689	Sterimol/B2: 4.81372	Sterimol/B3: 5.06798
Sterimol/B4: 5.07508	Sterimol/L: 13.6402

Surface and Volume Properties
Accessible surface: 558.961	Positive charged surface: 397.312	Negative charged surface: 161.649	Volume: 297.125
Hydrophobic surface: 329.866	Hydrophilic surface: 229.095

Pharmacophoric Properties
Hydrogen bond donors: 5	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.