MMsINC Database Search


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MMsINC code: MMs03040458

Type: Neutral
Formula: C₁₈H₁₄BrFN₂O₂

SMILES:

Brc1cc(C2NC(Cc3c2[nH]c2c3cccc2)C(O)=O)c(F)cc1

InChI:

InChI=1/C18H14BrFN2O2/c19-9-5-6-13(20)12(7-9)17-16-11(8-15(22-17)18(23)24)10-3-1-2-4-14(10)21-16/h1-7,15,17,21-22H,8H2,(H,23,24)/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.69 kcal/mol

Physical Properties
Molecular Weight: 389.224 g/mol	logS: -4.90118	SlogP: 3.85327	Reactive groups: 0

Topological Properties
Globularity: 0.133959	Sterimol/B1: 3.78665	Sterimol/B2: 4.46534	Sterimol/B3: 4.56943
Sterimol/B4: 8.7112	Sterimol/L: 13.6931

Surface and Volume Properties
Accessible surface: 564.193	Positive charged surface: 250.74	Negative charged surface: 307.609	Volume: 309.25
Hydrophobic surface: 448.596	Hydrophilic surface: 115.597

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.