MMsINC Database Search


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MMsINC code: MMs01017062

Type: Neutral
Formula: C₁₇H₁₉FN₄O

SMILES:

Fc1cc(NC(=O)C2CCN(CC2)c2ncccn2)ccc1C

InChI:

InChI=1/C17H19FN4O/c1-12-3-4-14(11-15(12)18)21-16(23)13-5-9-22(10-6-13)17-19-7-2-8-20-17/h2-4,7-8,11,13H,5-6,9-10H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8745 kcal/mol

Physical Properties
Molecular Weight: 314.364 g/mol	logS: -3.57763	SlogP: 2.77922	Reactive groups: 0

Topological Properties
Globularity: 0.042785	Sterimol/B1: 2.74718	Sterimol/B2: 3.51796	Sterimol/B3: 3.59851
Sterimol/B4: 4.02526	Sterimol/L: 19.1895

Surface and Volume Properties
Accessible surface: 567.214	Positive charged surface: 404.168	Negative charged surface: 163.046	Volume: 297.5
Hydrophobic surface: 501.665	Hydrophilic surface: 65.549

Pharmacophoric Properties
Hydrogen bond donors: 1	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.