MMsINC Database Search


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MMsINC code: MMs00498889

Type: Neutral
Formula: C₁₉H₁₆FN₃O₂

SMILES:

Fc1ccc(NC(=O)c2cccnc2Nc2ccc(OC)cc2)cc1

InChI:

InChI=1/C19H16FN3O2/c1-25-16-10-8-14(9-11-16)22-18-17(3-2-12-21-18)19(24)23-15-6-4-13(20)5-7-15/h2-12H,1H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.64 kcal/mol

Physical Properties
Molecular Weight: 337.354 g/mol	logS: -4.37367	SlogP: 4.2252	Reactive groups: 0

Topological Properties
Globularity: 0.0171193	Sterimol/B1: 2.6777	Sterimol/B2: 3.00674	Sterimol/B3: 3.98604
Sterimol/B4: 7.16712	Sterimol/L: 18.3096

Surface and Volume Properties
Accessible surface: 590.196	Positive charged surface: 366.119	Negative charged surface: 224.076	Volume: 311.5
Hydrophobic surface: 531.755	Hydrophilic surface: 58.441

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.