MMsINC Database Search


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MMsINC code: MMs01933541

Type: Neutral
Formula: C₁₆H₁₂BrFN₄O₂

SMILES:

Brc1cc(F)c(NC(=O)CCN2N=Nc3c(cccc3)C2=O)cc1

InChI:

InChI=1/C16H12BrFN4O2/c17-10-5-6-14(12(18)9-10)19-15(23)7-8-22-16(24)11-3-1-2-4-13(11)20-21-22/h1-6,9H,7-8H2,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0315 kcal/mol

Physical Properties
Molecular Weight: 391.2 g/mol	logS: -5.01844	SlogP: 4.0715	Reactive groups: 0

Topological Properties
Globularity: 0.0356174	Sterimol/B1: 2.097	Sterimol/B2: 2.8655	Sterimol/B3: 4.47989
Sterimol/B4: 4.61231	Sterimol/L: 20.0287

Surface and Volume Properties
Accessible surface: 583.515	Positive charged surface: 258.013	Negative charged surface: 325.502	Volume: 303.25
Hydrophobic surface: 510.376	Hydrophilic surface: 73.139

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.