MMsINC Database Search


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MMsINC code: MMs01209635

Type: Neutral
Formula: C₁₉H₁₇FN₄O

SMILES:

Fc1cc(ccc1)C(=O)Nc1c(ncnc1N(C)C)-c1ccccc1

InChI:

InChI=1/C19H17FN4O/c1-24(2)18-17(23-19(25)14-9-6-10-15(20)11-14)16(21-12-22-18)13-7-4-3-5-8-13/h3-12H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.97 kcal/mol

Physical Properties
Molecular Weight: 336.37 g/mol	logS: -5.18656	SlogP: 3.601	Reactive groups: 0

Topological Properties
Globularity: 0.114859	Sterimol/B1: 2.37038	Sterimol/B2: 3.16226	Sterimol/B3: 3.72806
Sterimol/B4: 11.1307	Sterimol/L: 14.0982

Surface and Volume Properties
Accessible surface: 556.302	Positive charged surface: 359.016	Negative charged surface: 194.029	Volume: 318.125
Hydrophobic surface: 482.343	Hydrophilic surface: 73.959

Pharmacophoric Properties
Hydrogen bond donors: 1	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.