MMsINC Database Search


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MMsINC code: MMs00834029

Type: Neutral
Formula: C₁₄H₁₁BrFNO

SMILES:

Brc1cc(NC(=O)c2ccc(F)cc2)ccc1C

InChI:

InChI=1/C14H11BrFNO/c1-9-2-7-12(8-13(9)15)17-14(18)10-3-5-11(16)6-4-10/h2-8H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6579 kcal/mol

Physical Properties
Molecular Weight: 308.15 g/mol	logS: -4.90071	SlogP: 4.14892	Reactive groups: 0

Topological Properties
Globularity: 0.0173253	Sterimol/B1: 2.5221	Sterimol/B2: 3.10073	Sterimol/B3: 4.0887
Sterimol/B4: 4.63574	Sterimol/L: 15.4692

Surface and Volume Properties
Accessible surface: 482.95	Positive charged surface: 207.128	Negative charged surface: 275.822	Volume: 247
Hydrophobic surface: 445.254	Hydrophilic surface: 37.696

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.