MMsINC Database Search


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MMsINC code: MMs02001929

Type: Neutral
Formula: C₁₆H₁₄FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NCc1nc2c(n1C)cccc2

InChI:

InChI=1/C16H14FN3O/c1-20-14-5-3-2-4-13(14)19-15(20)10-18-16(21)11-6-8-12(17)9-7-11/h2-9H,10H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7194 kcal/mol

Physical Properties
Molecular Weight: 283.306 g/mol	logS: -3.73942	SlogP: 3.268	Reactive groups: 0

Topological Properties
Globularity: 0.0905665	Sterimol/B1: 2.18839	Sterimol/B2: 2.33667	Sterimol/B3: 5.41417
Sterimol/B4: 6.06787	Sterimol/L: 15.9431

Surface and Volume Properties
Accessible surface: 520.797	Positive charged surface: 296.695	Negative charged surface: 224.102	Volume: 266.375
Hydrophobic surface: 449.174	Hydrophilic surface: 71.623

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.