MMsINC Database Search


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MMsINC code: MMs02614554

Type: Neutral
Formula: C₁₄H₁₄FN₃

SMILES:

Fc1ccccc1-c1nc(nc(NCC=C)c1)C

InChI:

InChI=1/C14H14FN3/c1-3-8-16-14-9-13(17-10(2)18-14)11-6-4-5-7-12(11)15/h3-7,9H,1,8H2,2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0834 kcal/mol

Physical Properties
Molecular Weight: 243.285 g/mol	logS: -3.57414	SlogP: 3.18902	Reactive groups: 0

Topological Properties
Globularity: 0.0237243	Sterimol/B1: 2.03769	Sterimol/B2: 2.66634	Sterimol/B3: 2.78315
Sterimol/B4: 9.40039	Sterimol/L: 14.6467

Surface and Volume Properties
Accessible surface: 482.372	Positive charged surface: 283.486	Negative charged surface: 194.018	Volume: 238.25
Hydrophobic surface: 360.929	Hydrophilic surface: 121.443

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.