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MMsINC code: MMs02547310

Type: Neutral
Formula: C₁₇H₁₃FN₂O₂

SMILES:

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

InChI:

InChI=1/C17H13FN2O2/c1-11-8-9-20-14(6-7-16(21)22)17(19-15(20)10-11)12-2-4-13(18)5-3-12/h2-10H,1H3,(H,21,22)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2618 kcal/mol

Physical Properties
Molecular Weight: 296.301 g/mol	logS: -4.26442	SlogP: 3.6746	Reactive groups: 0

Topological Properties
Globularity: 0.0442642	Sterimol/B1: 3.00726	Sterimol/B2: 3.16051	Sterimol/B3: 4.35655
Sterimol/B4: 6.3417	Sterimol/L: 14.919

Surface and Volume Properties
Accessible surface: 518.338	Positive charged surface: 271.892	Negative charged surface: 246.446	Volume: 272.125
Hydrophobic surface: 410.402	Hydrophilic surface: 107.936

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

MMs02547311
OAKWOOD-ZINC02599593