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MMsINC code: MMs02548427

Type: Ionized
Formula: C₁₀H₁₁BrN₅O₅-

SMILES:

BrC1=NC2C(=NC(=NC2=O)N)N1C1OC(CO)C(O)C1[O-]

InChI:

InChI=1/C10H11BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2-5,8,17-18H,1H2,(H2,12,15,20)/q-1/t2-,3-,4-,5-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3063 kcal/mol

Physical Properties
Molecular Weight: 361.132 g/mol	logS: -2.13385	SlogP: -2.4479	Reactive groups: 0

Topological Properties
Globularity: 0.124774	Sterimol/B1: 3.18687	Sterimol/B2: 4.22489	Sterimol/B3: 4.44229
Sterimol/B4: 4.90498	Sterimol/L: 13.2617

Surface and Volume Properties
Accessible surface: 477.976	Positive charged surface: 246.898	Negative charged surface: 231.078	Volume: 251.75
Hydrophobic surface: 174.606	Hydrophilic surface: 303.37

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 1	Basic groups: 0
Chiral centers: 5

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:

MMs02548426
OAKWOOD-ZINC04241806