MMsINC Database Search


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MMsINC code: MMs03739510

Type: Neutral
Formula: C₁₅H₁₄FN₃

SMILES:

Fc1cc(ccc1)-c1c(CC)c(nc(N)c1C#N)C

InChI:

InChI=1/C15H14FN3/c1-3-12-9(2)19-15(18)13(8-17)14(12)10-5-4-6-11(16)7-10/h4-7H,3H2,1-2H3,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6668 kcal/mol

Physical Properties
Molecular Weight: 255.296 g/mol	logS: -4.22025	SlogP: 3.21237	Reactive groups: 0

Topological Properties
Globularity: 0.158733	Sterimol/B1: 2.17345	Sterimol/B2: 2.49397	Sterimol/B3: 4.98279
Sterimol/B4: 8.37348	Sterimol/L: 12.334

Surface and Volume Properties
Accessible surface: 460.558	Positive charged surface: 267.195	Negative charged surface: 192.281	Volume: 248.5
Hydrophobic surface: 304.432	Hydrophilic surface: 156.126

Pharmacophoric Properties
Hydrogen bond donors: 1	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.