MMsINC Database Search


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MMsINC code: MMs02816414

Type: Neutral
Formula: C₁₀H₁₀BrN₅O₄

SMILES:

Brc1nc2c(ncnc2N)n1C(OC(CO)C=O)C=O

InChI:

InChI=1/C10H10BrN5O4/c11-10-15-7-8(12)13-4-14-9(7)16(10)6(3-19)20-5(1-17)2-18/h1,3-6,18H,2H2,(H2,12,13,14)/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4367 kcal/mol

Physical Properties
Molecular Weight: 344.125 g/mol	logS: -2.97615	SlogP: -0.4596	Reactive groups: 1

Topological Properties
Globularity: 0.196619	Sterimol/B1: 2.2236	Sterimol/B2: 2.6315	Sterimol/B3: 5.20021
Sterimol/B4: 6.26095	Sterimol/L: 12.7642

Surface and Volume Properties
Accessible surface: 483.636	Positive charged surface: 301.916	Negative charged surface: 181.72	Volume: 250.5
Hydrophobic surface: 183.623	Hydrophilic surface: 300.013

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Ions/Tautomers related molecules: no related molecules available.