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MMsINC code: MMs02116751

Type: Neutral
Formula: C₁₄H₉FN₂O₂

SMILES:

Fc1ccc(cc1)-c1nc2n(C=C(C=C2)C(O)=O)c1

InChI:

InChI=1/C14H9FN2O2/c15-11-4-1-9(2-5-11)12-8-17-7-10(14(18)19)3-6-13(17)16-12/h1-8H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8376 kcal/mol

Physical Properties
Molecular Weight: 256.236 g/mol	logS: -3.31131	SlogP: 2.6415	Reactive groups: 0

Topological Properties
Globularity: 1.05367e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09864	Sterimol/B3: 3.16858
Sterimol/B4: 4.96806	Sterimol/L: 16.1825

Surface and Volume Properties
Accessible surface: 451.352	Positive charged surface: 222.582	Negative charged surface: 228.77	Volume: 228.125
Hydrophobic surface: 328.039	Hydrophilic surface: 123.313

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02116752
KEYORGANICS-ZINC04024401