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MMsINC code: MMs00830012

Type: Ionized
Formula: C₉H₁₁BrN₃O₅-

SMILES:

BrC1=CN(C2OC(CO)C(O)C2[O-])C(=O)N=C1N

InChI:

InChI=1/C9H11BrN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-15H,2H2,(H2,11,12,17)/q-1/t4-,5+,6-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6734 kcal/mol

Physical Properties
Molecular Weight: 321.107 g/mol	logS: -1.30301	SlogP: -0.9984	Reactive groups: 0

Topological Properties
Globularity: 0.145676	Sterimol/B1: 3.2351	Sterimol/B2: 3.61583	Sterimol/B3: 4.22989
Sterimol/B4: 4.65902	Sterimol/L: 12.709

Surface and Volume Properties
Accessible surface: 441.674	Positive charged surface: 218.727	Negative charged surface: 222.947	Volume: 225.25
Hydrophobic surface: 224.717	Hydrophilic surface: 216.957

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs00830011
CHEMDIV-ZINC00051802