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MMsINC code: MMs02102764

Type: Neutral
Formula: C₁₄H₉FN₂O₂

SMILES:

Fc1ccc(cc1)-c1nc2n(c1)C=CC=C2C(O)=O

InChI:

InChI=1/C14H9FN2O2/c15-10-5-3-9(4-6-10)12-8-17-7-1-2-11(14(18)19)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)=49.7409 kcal/mol

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

Topological Properties
Globularity: 3.44747e-07	Sterimol/B1: 2.09733	Sterimol/B2: 2.10212	Sterimol/B3: 3.04248
Sterimol/B4: 6.80359	Sterimol/L: 14.1016

Surface and Volume Properties
Accessible surface: 451.922	Positive charged surface: 226.126	Negative charged surface: 225.796	Volume: 227.5
Hydrophobic surface: 339.416	Hydrophilic surface: 112.506

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

MMs02102765
KEYORGANICS-ZINC01395461