MMsINC Database Search


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MMsINC code: MMs02547326

Type: Neutral
Formula: C₁₇H₁₃FN₂O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9629 kcal/mol

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

Topological Properties
Globularity: 0.0524321	Sterimol/B1: 3.00965	Sterimol/B2: 3.17149	Sterimol/B3: 3.22946
Sterimol/B4: 7.62522	Sterimol/L: 13.5892

Surface and Volume Properties
Accessible surface: 516.137	Positive charged surface: 272.104	Negative charged surface: 244.033	Volume: 271.75
Hydrophobic surface: 414.802	Hydrophilic surface: 101.335

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

MMs02547327
OAKWOOD-ZINC02599601