MMsINC Database Search


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MMsINC code: MMs01051275

Type: Neutral
Formula: C₁₇H₁₄BrFN₂O₂

SMILES:

Brc1cc(F)c(NC(=O)C(N2Cc3c(cccc3)C2=O)C)cc1

InChI:

InChI=1/C17H14BrFN2O2/c1-10(16(22)20-15-7-6-12(18)8-14(15)19)21-9-11-4-2-3-5-13(11)17(21)23/h2-8,10H,9H2,1H3,(H,20,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0972 kcal/mol

Physical Properties
Molecular Weight: 377.213 g/mol	logS: -5.25643	SlogP: 3.8376	Reactive groups: 0

Topological Properties
Globularity: 0.0768545	Sterimol/B1: 2.19108	Sterimol/B2: 3.2394	Sterimol/B3: 4.32038
Sterimol/B4: 7.80972	Sterimol/L: 17.0548

Surface and Volume Properties
Accessible surface: 568.925	Positive charged surface: 272.639	Negative charged surface: 296.286	Volume: 302.75
Hydrophobic surface: 493.761	Hydrophilic surface: 75.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.