MMsINC Database Search


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MMsINC code: MMs00302952

Type: Neutral
Formula: C₁₇H₁₆FN₅O

SMILES:

Fc1ccccc1C(n1nnc(c1)C(=O)NCc1ccncc1)C

InChI:

InChI=1/C17H16FN5O/c1-12(14-4-2-3-5-15(14)18)23-11-16(21-22-23)17(24)20-10-13-6-8-19-9-7-13/h2-9,11-12H,10H2,1H3,(H,20,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4904 kcal/mol

Physical Properties
Molecular Weight: 325.347 g/mol	logS: -2.43409	SlogP: 2.7134	Reactive groups: 0

Topological Properties
Globularity: 0.0671961	Sterimol/B1: 2.3923	Sterimol/B2: 3.49493	Sterimol/B3: 4.28502
Sterimol/B4: 7.03397	Sterimol/L: 16.8214

Surface and Volume Properties
Accessible surface: 585.219	Positive charged surface: 345.404	Negative charged surface: 239.814	Volume: 302.375
Hydrophobic surface: 442.878	Hydrophilic surface: 142.341

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.