MMsINC Database Search


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MMsINC code: MMs03153639

Type: Neutral
Formula: C₁₉H₁₆FN₃

SMILES:

Fc1ccc(cc1)C=1N(c2nc(cn2C=1)-c1ccc(cc1)C)C

InChI:

InChI=1/C19H16FN3/c1-13-3-5-14(6-4-13)17-11-23-12-18(22(2)19(23)21-17)15-7-9-16(20)10-8-15/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7616 kcal/mol

Physical Properties
Molecular Weight: 305.356 g/mol	logS: -5.8312	SlogP: 4.40302	Reactive groups: 0

Topological Properties
Globularity: 0.0158111	Sterimol/B1: 2.75237	Sterimol/B2: 2.87709	Sterimol/B3: 3.8783
Sterimol/B4: 4.20879	Sterimol/L: 19.0077

Surface and Volume Properties
Accessible surface: 563.912	Positive charged surface: 329.483	Negative charged surface: 234.429	Volume: 301
Hydrophobic surface: 523.053	Hydrophilic surface: 40.859

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.