MMsINC Database Search


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

MMsINC code: MMs02463626

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9161 kcal/mol

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

Topological Properties
Globularity: 0.0790632	Sterimol/B1: 2.34594	Sterimol/B2: 3.33598	Sterimol/B3: 3.91429
Sterimol/B4: 6.94252	Sterimol/L: 13.6683

Surface and Volume Properties
Accessible surface: 494.358	Positive charged surface: 306.235	Negative charged surface: 188.123	Volume: 244
Hydrophobic surface: 264.675	Hydrophilic surface: 229.683

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.