MMsINC Database Search


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MMsINC code: MMs01207440

Type: Neutral
Formula: C₁₆H₁₂FN₃O

SMILES:

Fc1cc(-n2ncc(C(=O)N)c2-c2ccccc2)ccc1

InChI:

InChI=1/C16H12FN3O/c17-12-7-4-8-13(9-12)20-15(11-5-2-1-3-6-11)14(10-19-20)16(18)21/h1-10H,(H2,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6778 kcal/mol

Physical Properties
Molecular Weight: 281.29 g/mol	logS: -4.48107	SlogP: 2.7773	Reactive groups: 0

Topological Properties
Globularity: 0.0747618	Sterimol/B1: 2.55756	Sterimol/B2: 2.87327	Sterimol/B3: 3.3307
Sterimol/B4: 8.63831	Sterimol/L: 13.4197

Surface and Volume Properties
Accessible surface: 475.304	Positive charged surface: 261.214	Negative charged surface: 214.089	Volume: 256.125
Hydrophobic surface: 365.483	Hydrophilic surface: 109.821

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.