MMsINC Database Search


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MMsINC code: MMs02662829

Type: Neutral
Formula: C₁₅H₁₃BrN₂O₃

SMILES:

Brc1cc(cnc1)C(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C15H13BrN2O3/c1-2-21-15(20)10-3-5-13(6-4-10)18-14(19)11-7-12(16)9-17-8-11/h3-9H,2H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1457 kcal/mol

Physical Properties
Molecular Weight: 349.184 g/mol	logS: -3.89606	SlogP: 3.2731	Reactive groups: 0

Topological Properties
Globularity: 0.0128411	Sterimol/B1: 2.69295	Sterimol/B2: 2.87797	Sterimol/B3: 2.9898
Sterimol/B4: 4.72852	Sterimol/L: 19.4229

Surface and Volume Properties
Accessible surface: 558.899	Positive charged surface: 308.82	Negative charged surface: 250.079	Volume: 284.5
Hydrophobic surface: 441.368	Hydrophilic surface: 117.531

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.