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MMsINC code: MMs03563052

Type: Neutral
Formula: C₁₆H₁₄BrN₃O₃

SMILES:

Brc1cc(\C=C\C(=O)NNC(=O)c2ccncc2)c(OC)cc1

InChI:

InChI=1/C16H14BrN3O3/c1-23-14-4-3-13(17)10-12(14)2-5-15(21)19-20-16(22)11-6-8-18-9-7-11/h2-10H,1H3,(H,19,21)(H,20,22)/b5-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6988 kcal/mol

Physical Properties
Molecular Weight: 376.21 g/mol	logS: -3.97185	SlogP: 2.3271	Reactive groups: 0

Topological Properties
Globularity: 0.00174326	Sterimol/B1: 2.3722	Sterimol/B2: 2.37787	Sterimol/B3: 2.54955
Sterimol/B4: 8.92194	Sterimol/L: 18.3365

Surface and Volume Properties
Accessible surface: 597.038	Positive charged surface: 325.621	Negative charged surface: 271.417	Volume: 310.875
Hydrophobic surface: 475.01	Hydrophilic surface: 122.028

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.