MMsINC Database Search


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MMsINC code: MMs01749115

Type: Neutral
Formula: C₁₇H₁₉FN₄

SMILES:

Fc1cc2c3ncnc(N(C)C4CCCCC4)c3[nH]c2cc1

InChI:

InChI=1/C17H19FN4/c1-22(12-5-3-2-4-6-12)17-16-15(19-10-20-17)13-9-11(18)7-8-14(13)21-16/h7-10,12,21H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6247 kcal/mol

Physical Properties
Molecular Weight: 298.365 g/mol	logS: -4.39791	SlogP: 4.0191	Reactive groups: 0

Topological Properties
Globularity: 0.0482044	Sterimol/B1: 2.2865	Sterimol/B2: 2.829	Sterimol/B3: 4.59772
Sterimol/B4: 6.48904	Sterimol/L: 16.3753

Surface and Volume Properties
Accessible surface: 517.839	Positive charged surface: 356.462	Negative charged surface: 155.251	Volume: 281.875
Hydrophobic surface: 444.986	Hydrophilic surface: 72.853

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.