MMsINC Database Search


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MMsINC code: MMs02702037

Type: Neutral
Formula: C₁₆H₁₁BrN₂O

SMILES:

Brc1cc(ccc1)C(=O)Nc1c2ncccc2ccc1

InChI:

InChI=1/C16H11BrN2O/c17-13-7-1-5-12(10-13)16(20)19-14-8-2-4-11-6-3-9-18-15(11)14/h1-10H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6641 kcal/mol

Physical Properties
Molecular Weight: 327.181 g/mol	logS: -5.0338	SlogP: 4.2496	Reactive groups: 0

Topological Properties
Globularity: 0.0131642	Sterimol/B1: 2.54675	Sterimol/B2: 2.7818	Sterimol/B3: 2.95323
Sterimol/B4: 7.83905	Sterimol/L: 14.8173

Surface and Volume Properties
Accessible surface: 510.984	Positive charged surface: 238.434	Negative charged surface: 267.014	Volume: 270.875
Hydrophobic surface: 463.911	Hydrophilic surface: 47.073

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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Ions/Tautomers related molecules: no related molecules available.