MMsINC Database Search


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MMsINC code: MMs00589396

Type: Neutral
Formula: C₁₄H₁₁BrN₂O₃

SMILES:

Brc1cc(cnc1)C(=O)Nc1ccccc1C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9512 kcal/mol

Physical Properties
Molecular Weight: 335.157 g/mol	logS: -3.56885	SlogP: 2.883	Reactive groups: 0

Topological Properties
Globularity: 0.0332371	Sterimol/B1: 1.97076	Sterimol/B2: 3.02596	Sterimol/B3: 3.15474
Sterimol/B4: 8.97776	Sterimol/L: 14.6541

Surface and Volume Properties
Accessible surface: 514.633	Positive charged surface: 294.295	Negative charged surface: 220.338	Volume: 267.5
Hydrophobic surface: 440.09	Hydrophilic surface: 74.543

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.