MMsINC Database Search


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MMsINC code: MMs02105546

Type: Neutral
Formula: C₁₅H₁₁FN₂O₂

SMILES:

Fc1ccc(cc1)-c1nc2n(C=C(C=C2)C(OC)=O)c1

InChI:

InChI=1/C15H11FN2O2/c1-20-15(19)11-4-7-14-17-13(9-18(14)8-11)10-2-5-12(16)6-3-10/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9155 kcal/mol

Physical Properties
Molecular Weight: 270.263 g/mol	logS: -3.72364	SlogP: 2.7299	Reactive groups: 0

Topological Properties
Globularity: 0.00281392	Sterimol/B1: 2.37433	Sterimol/B2: 2.37567	Sterimol/B3: 3.4829
Sterimol/B4: 4.90223	Sterimol/L: 17.5762

Surface and Volume Properties
Accessible surface: 495.328	Positive charged surface: 280.601	Negative charged surface: 214.727	Volume: 247.5
Hydrophobic surface: 424.949	Hydrophilic surface: 70.379

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.