MMsINC Database Search


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MMsINC code: MMs02648261

Type: Neutral
Formula: C₁₅H₁₁FN₂O₂

SMILES:

Fc1ccc(NC=2c3c(OC(=O)C=2N)cccc3)cc1

InChI:

InChI=1/C15H11FN2O2/c16-9-5-7-10(8-6-9)18-14-11-3-1-2-4-12(11)20-15(19)13(14)17/h1-8,18H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.161 kcal/mol

Physical Properties
Molecular Weight: 270.263 g/mol	logS: -4.47924	SlogP: 2.4841	Reactive groups: 0

Topological Properties
Globularity: 0.14304	Sterimol/B1: 2.51422	Sterimol/B2: 2.52748	Sterimol/B3: 4.68943
Sterimol/B4: 8.10111	Sterimol/L: 12.2102

Surface and Volume Properties
Accessible surface: 457.857	Positive charged surface: 248.155	Negative charged surface: 209.702	Volume: 240.25
Hydrophobic surface: 330.545	Hydrophilic surface: 127.312

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.