MMsINC Database Search


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MMsINC code: MMs00132898

Type: Neutral
Formula: C₁₅H₁₂FN₃O

SMILES:

Fc1ccc(NC(=O)C(Cc2cccnc2)C#N)cc1

InChI:

InChI=1/C15H12FN3O/c16-13-3-5-14(6-4-13)19-15(20)12(9-17)8-11-2-1-7-18-10-11/h1-7,10,12H,8H2,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4324 kcal/mol

Physical Properties
Molecular Weight: 269.279 g/mol	logS: -2.58703	SlogP: 2.54165	Reactive groups: 0

Topological Properties
Globularity: 0.0609282	Sterimol/B1: 3.42047	Sterimol/B2: 4.06438	Sterimol/B3: 4.15133
Sterimol/B4: 4.24714	Sterimol/L: 16.6306

Surface and Volume Properties
Accessible surface: 494.728	Positive charged surface: 282.611	Negative charged surface: 212.117	Volume: 249.875
Hydrophobic surface: 389.432	Hydrophilic surface: 105.296

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.