MMsINC Database Search


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MMsINC code: MMs02143384

Type: Neutral
Formula: C₁₇H₁₅FN₄O

SMILES:

Fc1ccccc1NC(=O)Nc1n(nc(c1)-c1ccccc1)C

InChI:

InChI=1/C17H15FN4O/c1-22-16(11-15(21-22)12-7-3-2-4-8-12)20-17(23)19-14-10-6-5-9-13(14)18/h2-11H,1H3,(H2,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.877 kcal/mol

Physical Properties
Molecular Weight: 310.332 g/mol	logS: -4.58352	SlogP: 4.2294	Reactive groups: 0

Topological Properties
Globularity: 0.0137747	Sterimol/B1: 1.97086	Sterimol/B2: 2.64621	Sterimol/B3: 2.83424
Sterimol/B4: 9.3428	Sterimol/L: 16.8734

Surface and Volume Properties
Accessible surface: 556.378	Positive charged surface: 323.745	Negative charged surface: 232.633	Volume: 288.75
Hydrophobic surface: 485.391	Hydrophilic surface: 70.987

Pharmacophoric Properties
Hydrogen bond donors: 2	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.