MMsINC Database Search


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MMsINC code: MMs01287729

Type: Neutral
Formula: C₁₅H₁₃FN₂O₂

SMILES:

Fc1ccc(cc1)C(=O)NNC(=C)c1ccccc1O

InChI:

InChI=1/C15H13FN2O2/c1-10(13-4-2-3-5-14(13)19)17-18-15(20)11-6-8-12(16)9-7-11/h2-9,17,19H,1H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6069 kcal/mol

Physical Properties
Molecular Weight: 272.279 g/mol	logS: -3.49101	SlogP: 2.4366	Reactive groups: 1

Topological Properties
Globularity: 0.0383031	Sterimol/B1: 2.22613	Sterimol/B2: 3.11656	Sterimol/B3: 3.6138
Sterimol/B4: 5.6889	Sterimol/L: 16.811

Surface and Volume Properties
Accessible surface: 503.494	Positive charged surface: 254.715	Negative charged surface: 248.779	Volume: 252.625
Hydrophobic surface: 372.031	Hydrophilic surface: 131.463

Pharmacophoric Properties
Hydrogen bond donors: 3	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.