MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02345023

Type: Neutral
Formula: C₁₀H₁₂BrN₅O₄

SMILES:

Brc1nc2-c(n1)n(cnc2N)C1OC(CO)C(O)C1O

InChI:

InChI=1/C10H12BrN5O4/c11-10-14-4-7(12)13-2-16(8(4)15-10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1,12H2/t3-,5+,6-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.107 kcal/mol

Physical Properties
Molecular Weight: 346.141 g/mol	logS: -2.65481	SlogP: -1.1704	Reactive groups: 0

Topological Properties
Globularity: 0.0746113	Sterimol/B1: 2.82802	Sterimol/B2: 3.33882	Sterimol/B3: 4.01056
Sterimol/B4: 8.4277	Sterimol/L: 12.7388

Surface and Volume Properties
Accessible surface: 489.743	Positive charged surface: 290.655	Negative charged surface: 199.087	Volume: 248.625
Hydrophobic surface: 248.803	Hydrophilic surface: 240.94

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.