MMsINC Database Search


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MMsINC code: MMs02985665

Type: Neutral
Formula: C₁₇H₁₄FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)c1cc(n(c1)C)\C=C(\C=N\OC)/C#N

InChI:

InChI=1/C17H14FN3O2/c1-21-11-14(17(22)13-3-5-15(18)6-4-13)8-16(21)7-12(9-19)10-20-23-2/h3-8,10-11H,1-2H3/b12-7+,20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.914 kcal/mol

Physical Properties
Molecular Weight: 311.316 g/mol	logS: -3.36926	SlogP: 3.29358	Reactive groups: 0

Topological Properties
Globularity: 0.0223341	Sterimol/B1: 2.1339	Sterimol/B2: 2.69726	Sterimol/B3: 2.71288
Sterimol/B4: 10.6119	Sterimol/L: 15.3642

Surface and Volume Properties
Accessible surface: 552.593	Positive charged surface: 346.19	Negative charged surface: 206.403	Volume: 292.375
Hydrophobic surface: 423.286	Hydrophilic surface: 129.307

Pharmacophoric Properties
Hydrogen bond donors: 0	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.