MMsINC Database Search


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MMsINC code: MMs02116752

Type: Ionized
Formula: C₁₄H₈FN₂O₂-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7018 kcal/mol

Physical Properties
Molecular Weight: 255.228 g/mol	logS: -3.57176	SlogP: 1.3068	Reactive groups: 0

Topological Properties
Globularity: 1.96915e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10027	Sterimol/B3: 3.15431
Sterimol/B4: 5.13176	Sterimol/L: 15.7567

Surface and Volume Properties
Accessible surface: 446.111	Positive charged surface: 192.524	Negative charged surface: 253.587	Volume: 226.125
Hydrophobic surface: 323.224	Hydrophilic surface: 122.887

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02116751
KEYORGANICS-ZINC04024401