MMsINC Database Search


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MMsINC code: MMs02190690

Type: Neutral
Formula: C₁₅H₁₀FN₃O₂

SMILES:

Fc1cc\2c(NC(=O)/C/2=N/NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C15H10FN3O2/c16-10-6-7-12-11(8-10)13(15(21)17-12)18-19-14(20)9-4-2-1-3-5-9/h1-8H,(H,19,20)(H,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.528 kcal/mol

Physical Properties
Molecular Weight: 283.262 g/mol	logS: -4.48286	SlogP: 1.9119	Reactive groups: 0

Topological Properties
Globularity: 0.00224967	Sterimol/B1: 2.23831	Sterimol/B2: 2.34859	Sterimol/B3: 3.77902
Sterimol/B4: 6.44535	Sterimol/L: 14.6659

Surface and Volume Properties
Accessible surface: 484.32	Positive charged surface: 225.995	Negative charged surface: 258.325	Volume: 247.25
Hydrophobic surface: 331.715	Hydrophilic surface: 152.605

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: no related molecules available.