MMsINC Database Search


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MMsINC code: MMs00216946

Type: Neutral
Formula: C₁₆H₁₀FN₃O

SMILES:

Fc1ccc(cc1)C(=O)C(C#N)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H10FN3O/c17-11-7-5-10(6-8-11)15(21)12(9-18)16-19-13-3-1-2-4-14(13)20-16/h1-8,12H,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7712 kcal/mol

Physical Properties
Molecular Weight: 279.274 g/mol	logS: -4.31759	SlogP: 3.19208	Reactive groups: 0

Topological Properties
Globularity: 0.0837568	Sterimol/B1: 3.29012	Sterimol/B2: 3.63933	Sterimol/B3: 4.02196
Sterimol/B4: 5.48226	Sterimol/L: 16.0515

Surface and Volume Properties
Accessible surface: 506.779	Positive charged surface: 229	Negative charged surface: 277.779	Volume: 253.375
Hydrophobic surface: 376.213	Hydrophilic surface: 130.566

Pharmacophoric Properties
Hydrogen bond donors: 2	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.