MMsINC Database Search


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MMsINC code: MMs03184954

Type: Neutral
Formula: C₁₇H₁₆FN₅O

SMILES:

Fc1ccccc1C(n1nnc(c1)C(=O)NCc1ncccc1)C

InChI:

InChI=1/C17H16FN5O/c1-12(14-7-2-3-8-15(14)18)23-11-16(21-22-23)17(24)20-10-13-6-4-5-9-19-13/h2-9,11-12H,10H2,1H3,(H,20,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6212 kcal/mol

Physical Properties
Molecular Weight: 325.347 g/mol	logS: -2.58701	SlogP: 2.7134	Reactive groups: 0

Topological Properties
Globularity: 0.0687371	Sterimol/B1: 2.40352	Sterimol/B2: 3.57845	Sterimol/B3: 4.29424
Sterimol/B4: 7.09036	Sterimol/L: 17.2649

Surface and Volume Properties
Accessible surface: 584.368	Positive charged surface: 329.445	Negative charged surface: 254.923	Volume: 302.5
Hydrophobic surface: 445.775	Hydrophilic surface: 138.593

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.