MMsINC Database Search


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MMsINC code: MMs00534312

Type: Neutral
Formula: C₁₉H₁₇FN₄O

SMILES:

Fc1cnc(nc1Nc1ccccc1OC)N1CCc2c1cccc2

InChI:

InChI=1/C19H17FN4O/c1-25-17-9-5-3-7-15(17)22-18-14(20)12-21-19(23-18)24-11-10-13-6-2-4-8-16(13)24/h2-9,12H,10-11H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.361 kcal/mol

Physical Properties
Molecular Weight: 336.37 g/mol	logS: -5.10156	SlogP: 4.06207	Reactive groups: 0

Topological Properties
Globularity: 0.0660798	Sterimol/B1: 2.24964	Sterimol/B2: 3.08836	Sterimol/B3: 4.95108
Sterimol/B4: 8.32583	Sterimol/L: 14.749

Surface and Volume Properties
Accessible surface: 579.054	Positive charged surface: 400.916	Negative charged surface: 178.138	Volume: 314.125
Hydrophobic surface: 525.589	Hydrophilic surface: 53.465

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.