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MMsINC code: MMs02420692

Type: Ionized
Formula: C₁₀H₁₁BrN₅O₄-

SMILES:

Brc1nc2-c(n1)n(cnc2N)C1OC(CO)C(O)C1[O-]

InChI:

InChI=1/C10H11BrN5O4/c11-10-14-4-7(12)13-2-16(8(4)15-10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-18H,1,12H2/q-1/t3-,5+,6+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.377 kcal/mol

Physical Properties
Molecular Weight: 345.133 g/mol	logS: -2.72633	SlogP: -0.7322	Reactive groups: 0

Topological Properties
Globularity: 0.0799093	Sterimol/B1: 2.65863	Sterimol/B2: 3.13202	Sterimol/B3: 3.47252
Sterimol/B4: 7.37363	Sterimol/L: 13.0102

Surface and Volume Properties
Accessible surface: 480.826	Positive charged surface: 257.721	Negative charged surface: 223.104	Volume: 245.375
Hydrophobic surface: 265.936	Hydrophilic surface: 214.89

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Parent related molecule:

MMs02420691
NCID-ZINC04964031