MMsINC Database Search


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

MMsINC code: MMs02463625

Type: Neutral
Formula: C₁₀H₁₂BrN₅O₃

SMILES:

Brc1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1

InChI:

InChI=1/C10H12BrN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0807 kcal/mol

Physical Properties
Molecular Weight: 330.142 g/mol	logS: -3.05912	SlogP: -0.0928	Reactive groups: 1

Topological Properties
Globularity: 0.0665108	Sterimol/B1: 2.53827	Sterimol/B2: 3.08859	Sterimol/B3: 3.57796
Sterimol/B4: 6.77415	Sterimol/L: 12.9895

Surface and Volume Properties
Accessible surface: 481.302	Positive charged surface: 294.954	Negative charged surface: 186.349	Volume: 242.25
Hydrophobic surface: 252.65	Hydrophilic surface: 228.652

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.