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MMsINC code: MMs03470131

Type: Neutral
Formula: C₂₀H₂₀FN₃

SMILES:

Fc1ccc(cc1)C(NC\C=C\c1ccccc1)Cn1ccnc1

InChI:

InChI=1/C20H20FN3/c21-19-10-8-18(9-11-19)20(15-24-14-13-22-16-24)23-12-4-7-17-5-2-1-3-6-17/h1-11,13-14,16,20,23H,12,15H2/b7-4+/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4159 kcal/mol

Physical Properties
Molecular Weight: 321.399 g/mol	logS: -3.98665	SlogP: 4.4284	Reactive groups: 0

Topological Properties
Globularity: 0.0761713	Sterimol/B1: 3.46947	Sterimol/B2: 4.31126	Sterimol/B3: 5.32792
Sterimol/B4: 5.38518	Sterimol/L: 17.7235

Surface and Volume Properties
Accessible surface: 597.785	Positive charged surface: 371.786	Negative charged surface: 225.999	Volume: 325.5
Hydrophobic surface: 540.724	Hydrophilic surface: 57.061

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03470132
PUBCHEM-ZINC05974438