MMsINC Database Search


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MMsINC code: MMs02395584

Type: Neutral
Formula: C₁₅H₁₀FN₃

SMILES:

Fc1cc2c(nncc2\C=C/c2ncccc2)cc1

InChI:

InChI=1/C15H10FN3/c16-12-5-7-15-14(9-12)11(10-18-19-15)4-6-13-3-1-2-8-17-13/h1-10H/b6-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.565 kcal/mol

Physical Properties
Molecular Weight: 251.264 g/mol	logS: -3.40328	SlogP: 3.3343	Reactive groups: 0

Topological Properties
Globularity: 0.0848517	Sterimol/B1: 2.43793	Sterimol/B2: 3.5838	Sterimol/B3: 4.27654
Sterimol/B4: 4.72401	Sterimol/L: 13.5736

Surface and Volume Properties
Accessible surface: 441.026	Positive charged surface: 231.479	Negative charged surface: 205.777	Volume: 233.625
Hydrophobic surface: 393.464	Hydrophilic surface: 47.562

Pharmacophoric Properties
Hydrogen bond donors: 0	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.