MMsINC Database Search


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MMsINC code: MMs01321303

Type: Neutral
Formula: C₁₄H₁₁BrN₂O₃

SMILES:

Brc1cc(cnc1)C(OCC(=O)Nc1ccccc1)=O

InChI:

InChI=1/C14H11BrN2O3/c15-11-6-10(7-16-8-11)14(19)20-9-13(18)17-12-4-2-1-3-5-12/h1-8H,9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6614 kcal/mol

Physical Properties
Molecular Weight: 335.157 g/mol	logS: -3.59529	SlogP: 2.6396	Reactive groups: 0

Topological Properties
Globularity: 0.0129804	Sterimol/B1: 2.58191	Sterimol/B2: 2.75391	Sterimol/B3: 3.05922
Sterimol/B4: 4.95217	Sterimol/L: 18.253

Surface and Volume Properties
Accessible surface: 533.906	Positive charged surface: 281.59	Negative charged surface: 252.316	Volume: 267.875
Hydrophobic surface: 432.054	Hydrophilic surface: 101.852

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.