MMsINC Database Search


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MMsINC code: MMs00485591

Type: Neutral
Formula: C₁₇H₁₉FN₄O

SMILES:

Fc1c2c([nH]c(C)c2CCNC(=O)c2n(ncc2)C)c(cc1)C

InChI:

InChI=1/C17H19FN4O/c1-10-4-5-13(18)15-12(11(2)21-16(10)15)6-8-19-17(23)14-7-9-20-22(14)3/h4-5,7,9,21H,6,8H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8537 kcal/mol

Physical Properties
Molecular Weight: 314.364 g/mol	logS: -2.90209	SlogP: 2.98901	Reactive groups: 0

Topological Properties
Globularity: 0.0784194	Sterimol/B1: 3.33456	Sterimol/B2: 4.41348	Sterimol/B3: 4.84263
Sterimol/B4: 5.41501	Sterimol/L: 16.8704

Surface and Volume Properties
Accessible surface: 573.674	Positive charged surface: 379.24	Negative charged surface: 190.24	Volume: 302.25
Hydrophobic surface: 487.092	Hydrophilic surface: 86.582

Pharmacophoric Properties
Hydrogen bond donors: 2	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.