MMsINC Database Search


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MMsINC code: MMs00498892

Type: Neutral
Formula: C₁₇H₁₈FN₃O

SMILES:

Fc1cc(NC(=O)c2cccnc2N2CCCCC2)ccc1

InChI:

InChI=1/C17H18FN3O/c18-13-6-4-7-14(12-13)20-17(22)15-8-5-9-19-16(15)21-10-2-1-3-11-21/h4-9,12H,1-3,10-11H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.084 kcal/mol

Physical Properties
Molecular Weight: 299.349 g/mol	logS: -3.38453	SlogP: 3.4633	Reactive groups: 0

Topological Properties
Globularity: 0.0845768	Sterimol/B1: 3.19317	Sterimol/B2: 4.03938	Sterimol/B3: 4.64422
Sterimol/B4: 6.83308	Sterimol/L: 13.8909

Surface and Volume Properties
Accessible surface: 534.518	Positive charged surface: 360.883	Negative charged surface: 173.636	Volume: 285.125
Hydrophobic surface: 496.878	Hydrophilic surface: 37.64

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.