MMsINC Database Search


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MMsINC code: MMs02983013

Type: Neutral
Formula: C₁₇H₁₃FN₂O₂

SMILES:

Fc1ccc(cc1)C\N=C\c1c2c([nH]c1C(O)=O)cccc2

InChI:

InChI=1/C17H13FN2O2/c18-12-7-5-11(6-8-12)9-19-10-14-13-3-1-2-4-15(13)20-16(14)17(21)22/h1-8,10,20H,9H2,(H,21,22)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9183 kcal/mol

Physical Properties
Molecular Weight: 296.301 g/mol	logS: -3.96086	SlogP: 3.8907	Reactive groups: 0

Topological Properties
Globularity: 0.0777062	Sterimol/B1: 2.48013	Sterimol/B2: 3.70405	Sterimol/B3: 4.07223
Sterimol/B4: 7.66525	Sterimol/L: 15.4702

Surface and Volume Properties
Accessible surface: 528.094	Positive charged surface: 294.137	Negative charged surface: 228.113	Volume: 273.375
Hydrophobic surface: 398.961	Hydrophilic surface: 129.133

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.