MMsINC Database Search


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MMsINC code: MMs01550653

Type: Neutral
Formula: C₁₀H₁₂BrN₅O₃

SMILES:

Brc1nc2c(ncnc2N)n1C1OC(CO)C(O)C1

InChI:

InChI=1/C10H12BrN5O3/c11-10-15-7-8(12)13-3-14-9(7)16(10)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,13,14)/t4-,5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3796 kcal/mol

Physical Properties
Molecular Weight: 330.142 g/mol	logS: -3.05912	SlogP: -0.0928	Reactive groups: 0

Topological Properties
Globularity: 0.130683	Sterimol/B1: 2.53462	Sterimol/B2: 2.88913	Sterimol/B3: 4.49296
Sterimol/B4: 7.34277	Sterimol/L: 12.5617

Surface and Volume Properties
Accessible surface: 467.402	Positive charged surface: 309.462	Negative charged surface: 157.94	Volume: 242.75
Hydrophobic surface: 220.996	Hydrophilic surface: 246.406

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.