MMsINC Database Search


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MMsINC code: MMs02614499

Type: Neutral
Formula: C₁₄H₁₄FN₃

SMILES:

Fc1ccc(cc1)-c1nc(nc(NCC=C)c1)C

InChI:

InChI=1/C14H14FN3/c1-3-8-16-14-9-13(17-10(2)18-14)11-4-6-12(15)7-5-11/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)=27.2215 kcal/mol

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

Topological Properties
Globularity: 0.0220824	Sterimol/B1: 2.03321	Sterimol/B2: 2.68015	Sterimol/B3: 2.74802
Sterimol/B4: 9.38283	Sterimol/L: 14.6406

Surface and Volume Properties
Accessible surface: 490.683	Positive charged surface: 276.142	Negative charged surface: 208.948	Volume: 239.625
Hydrophobic surface: 367.876	Hydrophilic surface: 122.807

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.