MMsINC Database Search


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MMsINC code: MMs00269403

Type: Neutral
Formula: C₁₆H₁₆FN₃O

SMILES:

Fc1ccc(Nc2nc(c3c(n2)CC(CC3=O)C)C)cc1

InChI:

InChI=1/C16H16FN3O/c1-9-7-13-15(14(21)8-9)10(2)18-16(20-13)19-12-5-3-11(17)4-6-12/h3-6,9H,7-8H2,1-2H3,(H,18,19,20)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9827 kcal/mol

Physical Properties
Molecular Weight: 285.322 g/mol	logS: -4.35878	SlogP: 3.43269	Reactive groups: 0

Topological Properties
Globularity: 0.0342294	Sterimol/B1: 1.98373	Sterimol/B2: 2.59844	Sterimol/B3: 3.34616
Sterimol/B4: 6.80352	Sterimol/L: 15.9624

Surface and Volume Properties
Accessible surface: 503.856	Positive charged surface: 316.875	Negative charged surface: 186.981	Volume: 270
Hydrophobic surface: 405.652	Hydrophilic surface: 98.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.