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MMsINC code: MMs02399642

Type: Ionized
Formula: C₁₀H₁₀BrN₄O₄-

SMILES:

Brc1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-]

InChI:

InChI=1/C10H10BrN4O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-17H,1H2/q-1/t4-,6+,7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8525 kcal/mol

Physical Properties
Molecular Weight: 330.118 g/mol	logS: -2.40371	SlogP: -0.266	Reactive groups: 0

Topological Properties
Globularity: 0.114433	Sterimol/B1: 2.43708	Sterimol/B2: 3.04832	Sterimol/B3: 4.3801
Sterimol/B4: 5.48961	Sterimol/L: 13.3732

Surface and Volume Properties
Accessible surface: 461.336	Positive charged surface: 244.57	Negative charged surface: 216.765	Volume: 235.875
Hydrophobic surface: 250.181	Hydrophilic surface: 211.155

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 1	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:

Parent related molecule:

MMs02399641
NCID-ZINC04743789