MMsINC Database Search


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MMsINC code: MMs00595823

Type: Neutral
Formula: C₁₄H₁₁BrN₂O₃

SMILES:

Brc1ccc(nc1)NC(=O)c1ccccc1C(OC)=O

InChI:

InChI=1/C14H11BrN2O3/c1-20-14(19)11-5-3-2-4-10(11)13(18)17-12-7-6-9(15)8-16-12/h2-8H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9038 kcal/mol

Physical Properties
Molecular Weight: 335.157 g/mol	logS: -3.88011	SlogP: 2.883	Reactive groups: 0

Topological Properties
Globularity: 0.0141627	Sterimol/B1: 1.99925	Sterimol/B2: 2.25773	Sterimol/B3: 3.33713
Sterimol/B4: 9.01573	Sterimol/L: 14.8911

Surface and Volume Properties
Accessible surface: 515.98	Positive charged surface: 286.571	Negative charged surface: 229.409	Volume: 265.875
Hydrophobic surface: 445.974	Hydrophilic surface: 70.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.