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MMsINC code: MMs03869288

Type: Ionized
Formula: C₁₄H₁₂BrN₂O₅P-2

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)/p-2/b17-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1298 kcal/mol

Physical Properties
Molecular Weight: 399.137 g/mol	logS: -2.79495	SlogP: 1.15022	Reactive groups: 0

Topological Properties
Globularity: 0.097783	Sterimol/B1: 2.06747	Sterimol/B2: 3.55694	Sterimol/B3: 5.08811
Sterimol/B4: 10.4755	Sterimol/L: 13.6759

Surface and Volume Properties
Accessible surface: 572.699	Positive charged surface: 251.588	Negative charged surface: 321.111	Volume: 298.75
Hydrophobic surface: 398.467	Hydrophilic surface: 174.232

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 3	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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Parent related molecule:

MMs03869287
PUBCHEM-ZINC06824902