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MMsINC code: MMs02547496

Type: Neutral
Formula: C₁₇H₁₃FN₂O₂

SMILES:

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

InChI:

InChI=1/C17H13FN2O2/c1-11-2-8-15-19-17(12-3-5-13(18)6-4-12)14(20(15)10-11)7-9-16(21)22/h2-10H,1H3,(H,21,22)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0349 kcal/mol

Physical Properties
Molecular Weight: 296.301 g/mol	logS: -3.95097	SlogP: 3.6746	Reactive groups: 0

Topological Properties
Globularity: 0.0461926	Sterimol/B1: 3.06662	Sterimol/B2: 3.10055	Sterimol/B3: 5.12124
Sterimol/B4: 5.50699	Sterimol/L: 15.1185

Surface and Volume Properties
Accessible surface: 519.227	Positive charged surface: 270.432	Negative charged surface: 248.796	Volume: 272.625
Hydrophobic surface: 410.058	Hydrophilic surface: 109.169

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

MMs02547497
OAKWOOD-ZINC02599667