MMsINC Database Search


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MMsINC code: MMs01908435

Type: Neutral
Formula: C₁₈H₁₉FN₄

SMILES:

Fc1cc2c3ncnc(NCCC=4CCCCC=4)c3[nH]c2cc1

InChI:

InChI=1/C18H19FN4/c19-13-6-7-15-14(10-13)16-17(23-15)18(22-11-21-16)20-9-8-12-4-2-1-3-5-12/h4,6-7,10-11,23H,1-3,5,8-9H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9083 kcal/mol

Physical Properties
Molecular Weight: 310.376 g/mol	logS: -4.76317	SlogP: 4.5526	Reactive groups: 0

Topological Properties
Globularity: 0.0350917	Sterimol/B1: 2.9796	Sterimol/B2: 3.36524	Sterimol/B3: 3.59351
Sterimol/B4: 6.70177	Sterimol/L: 18.7438

Surface and Volume Properties
Accessible surface: 567.904	Positive charged surface: 382.852	Negative charged surface: 179.241	Volume: 299.75
Hydrophobic surface: 452.178	Hydrophilic surface: 115.726

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.