MMsINC Database Search


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MMsINC code: MMs01329348

Type: Neutral
Formula: C₁₅H₁₃FN₂O₂

SMILES:

Fc1ccccc1C(NNC(=O)c1ccccc1O)=C

InChI:

InChI=1/C15H13FN2O2/c1-10(11-6-2-4-8-13(11)16)17-18-15(20)12-7-3-5-9-14(12)19/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)=92.029 kcal/mol

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

Topological Properties
Globularity: 0.0311209	Sterimol/B1: 2.21552	Sterimol/B2: 2.94048	Sterimol/B3: 3.46657
Sterimol/B4: 6.26031	Sterimol/L: 16.4882

Surface and Volume Properties
Accessible surface: 499.64	Positive charged surface: 258.923	Negative charged surface: 240.717	Volume: 254.125
Hydrophobic surface: 370.544	Hydrophilic surface: 129.096

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.