MMsINC Database Search


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MMsINC code: MMs03404216

Type: Neutral
Formula: C₈H₁₂BrN₆O₄P

SMILES:

Brc1nc2c(nc(nc2N)N)n1CCOCP(O)(O)=O

InChI:

InChI=1/C8H12BrN6O4P/c9-7-12-4-5(10)13-8(11)14-6(4)15(7)1-2-19-3-20(16,17)18/h1-3H2,(H2,16,17,18)(H4,10,11,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.654 kcal/mol

Physical Properties
Molecular Weight: 367.1 g/mol	logS: -2.59146	SlogP: -0.8988	Reactive groups: 0

Topological Properties
Globularity: 0.0875233	Sterimol/B1: 2.23484	Sterimol/B2: 4.7982	Sterimol/B3: 4.84488
Sterimol/B4: 5.49914	Sterimol/L: 14.4392

Surface and Volume Properties
Accessible surface: 518.441	Positive charged surface: 311.019	Negative charged surface: 207.423	Volume: 256.75
Hydrophobic surface: 179.663	Hydrophilic surface: 338.778

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

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.