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MMsINC code: MMs01011383

Type: Ionized
Formula: C₂₀H₁₃FN₃O₂-

SMILES:

Fc1ccc(cc1)-c1[nH]nc2nc(cc(c12)C(=O)[O-])-c1cc(ccc1)C

InChI:

InChI=1/C20H14FN3O2/c1-11-3-2-4-13(9-11)16-10-15(20(25)26)17-18(23-24-19(17)22-16)12-5-7-14(21)8-6-12/h2-10H,1H3,(H,25,26)(H,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1526 kcal/mol

Physical Properties
Molecular Weight: 346.341 g/mol	logS: -7.43563	SlogP: 3.10292	Reactive groups: 0

Topological Properties
Globularity: 0.0314418	Sterimol/B1: 2.83809	Sterimol/B2: 3.41621	Sterimol/B3: 3.42952
Sterimol/B4: 6.37412	Sterimol/L: 17.8054

Surface and Volume Properties
Accessible surface: 571.157	Positive charged surface: 277.627	Negative charged surface: 285.155	Volume: 313.125
Hydrophobic surface: 416.735	Hydrophilic surface: 154.422

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01011382
CHEMDIV-ZINC06748968