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MMsINC code: MMs03869287

Type: Neutral
Formula: C₁₄H₁₄BrN₂O₅P

SMILES:

Brc1ccccc1\N=C\c1c(O)c(ncc1COP(O)(O)=O)C

InChI:

InChI=1/C14H14BrN2O5P/c1-9-14(18)11(7-17-13-5-3-2-4-12(13)15)10(6-16-9)8-22-23(19,20)21/h2-7,18H,8H2,1H3,(H2,19,20,21)/b17-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.953564 kcal/mol

Physical Properties
Molecular Weight: 401.153 g/mol	logS: -2.65191	SlogP: 2.41422	Reactive groups: 0

Topological Properties
Globularity: 0.0548732	Sterimol/B1: 1.969	Sterimol/B2: 2.70058	Sterimol/B3: 4.05392
Sterimol/B4: 10.0458	Sterimol/L: 14.9785

Surface and Volume Properties
Accessible surface: 580.284	Positive charged surface: 306.561	Negative charged surface: 273.722	Volume: 306.875
Hydrophobic surface: 387.226	Hydrophilic surface: 193.058

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03869288
PUBCHEM-ZINC06824902