MMsINC Database Search


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MMsINC code: MMs01225834

Type: Neutral
Formula: C₁₇H₁₄FN₃O

SMILES:

Fc1ccc(cc1)C(=O)Nc1n(nc(c1)C)-c1ccccc1

InChI:

InChI=1/C17H14FN3O/c1-12-11-16(21(20-12)15-5-3-2-4-6-15)19-17(22)13-7-9-14(18)10-8-13/h2-11H,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.964 kcal/mol

Physical Properties
Molecular Weight: 295.317 g/mol	logS: -4.42841	SlogP: 3.57212	Reactive groups: 0

Topological Properties
Globularity: 0.0240247	Sterimol/B1: 2.23214	Sterimol/B2: 2.69097	Sterimol/B3: 2.82749
Sterimol/B4: 10.1612	Sterimol/L: 13.9231

Surface and Volume Properties
Accessible surface: 527.734	Positive charged surface: 262.878	Negative charged surface: 264.856	Volume: 276.125
Hydrophobic surface: 485.779	Hydrophilic surface: 41.955

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.