MMsINC Database Search


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MMsINC code: MMs01231164

Type: Neutral
Formula: C₁₆H₁₂FN₃O

SMILES:

Fc1ccc(cc1)\C=C\C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H12FN3O/c17-12-8-5-11(6-9-12)7-10-15(21)20-16-18-13-3-1-2-4-14(13)19-16/h1-10H,(H2,18,19,20,21)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9372 kcal/mol

Physical Properties
Molecular Weight: 281.29 g/mol	logS: -5.17711	SlogP: 3.3539	Reactive groups: 0

Topological Properties
Globularity: 1.94982e-07	Sterimol/B1: 2.10019	Sterimol/B2: 2.10021	Sterimol/B3: 2.99259
Sterimol/B4: 4.82198	Sterimol/L: 18.5859

Surface and Volume Properties
Accessible surface: 526.74	Positive charged surface: 264.384	Negative charged surface: 262.356	Volume: 259.375
Hydrophobic surface: 419.029	Hydrophilic surface: 107.711

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