MMsINC Database Search


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MMsINC code: MMs00804000

Type: Neutral
Formula: C₁₈H₁₅BrFN₃O

SMILES:

Brc1ccc(cc1)C(=O)Nc1nn(Cc2ccc(F)cc2)c(c1)C

InChI:

InChI=1/C18H15BrFN3O/c1-12-10-17(21-18(24)14-4-6-15(19)7-5-14)22-23(12)11-13-2-8-16(20)9-3-13/h2-10H,11H2,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9671 kcal/mol

Physical Properties
Molecular Weight: 388.24 g/mol	logS: -5.46284	SlogP: 4.66012	Reactive groups: 0

Topological Properties
Globularity: 0.0592455	Sterimol/B1: 2.4065	Sterimol/B2: 3.90687	Sterimol/B3: 3.9156
Sterimol/B4: 7.92892	Sterimol/L: 18.0619

Surface and Volume Properties
Accessible surface: 596.822	Positive charged surface: 274.591	Negative charged surface: 322.231	Volume: 323
Hydrophobic surface: 516.642	Hydrophilic surface: 80.18

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.