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MMsINC code: MMs02652334

Type: Tautomer
Formula: C₁₄H₁₁BrN₂O

SMILES:

Brc1ccc(cc1)C(=O)\C=C/Nc1ncccc1

InChI:

InChI=1/C14H11BrN2O/c15-12-6-4-11(5-7-12)13(18)8-10-17-14-3-1-2-9-16-14/h1-10H,(H,16,17)/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3859 kcal/mol

Physical Properties
Molecular Weight: 303.159 g/mol	logS: -3.69667	SlogP: 3.6526	Reactive groups: 1

Topological Properties
Globularity: 0.0020267	Sterimol/B1: 2.11848	Sterimol/B2: 2.45184	Sterimol/B3: 2.61324
Sterimol/B4: 4.80616	Sterimol/L: 17.6974

Surface and Volume Properties
Accessible surface: 490.262	Positive charged surface: 219.365	Negative charged surface: 270.897	Volume: 250.25
Hydrophobic surface: 430.89	Hydrophilic surface: 59.372

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs02652333
PUBCHEM-ZINC00308111