MMsINC Database Search


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MMsINC code: MMs00246159

Type: Neutral
Formula: C₁₇H₁₆FN₃O

SMILES:

Fc1ccccc1N1C(=O)CN=C1Nc1ccccc1CC

InChI:

InChI=1/C17H16FN3O/c1-2-12-7-3-5-9-14(12)20-17-19-11-16(22)21(17)15-10-6-4-8-13(15)18/h3-10H,2,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0447 kcal/mol

Physical Properties
Molecular Weight: 297.333 g/mol	logS: -4.74765	SlogP: 3.20277	Reactive groups: 0

Topological Properties
Globularity: 0.108277	Sterimol/B1: 2.40971	Sterimol/B2: 3.22002	Sterimol/B3: 4.26333
Sterimol/B4: 8.59994	Sterimol/L: 13.4842

Surface and Volume Properties
Accessible surface: 515.726	Positive charged surface: 301.159	Negative charged surface: 214.566	Volume: 282.75
Hydrophobic surface: 445.68	Hydrophilic surface: 70.046

Pharmacophoric Properties
Hydrogen bond donors: 1	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.