MMsINC Database Search


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MMsINC code: MMs00245017

Type: Neutral
Formula: C₁₇H₁₉FN₄O

SMILES:

Fc1cc(NC(=O)C2CCCN(C2)c2ncccn2)c(cc1)C

InChI:

InChI=1/C17H19FN4O/c1-12-5-6-14(18)10-15(12)21-16(23)13-4-2-9-22(11-13)17-19-7-3-8-20-17/h3,5-8,10,13H,2,4,9,11H2,1H3,(H,21,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.517 kcal/mol

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

Topological Properties
Globularity: 0.0331468	Sterimol/B1: 2.52551	Sterimol/B2: 2.55627	Sterimol/B3: 3.28692
Sterimol/B4: 7.87084	Sterimol/L: 16.3344

Surface and Volume Properties
Accessible surface: 556.709	Positive charged surface: 387.131	Negative charged surface: 169.579	Volume: 299.25
Hydrophobic surface: 502.371	Hydrophilic surface: 54.338

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.