MMsINC Database Search


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MMsINC code: MMs00422594

Type: Neutral
Formula: C₁₆H₁₉FN₆O

SMILES:

Fc1ccccc1Cn1nnc2c1ncnc2NCCCCCO

InChI:

InChI=1/C16H19FN6O/c17-13-7-3-2-6-12(13)10-23-16-14(21-22-23)15(19-11-20-16)18-8-4-1-5-9-24/h2-3,6-7,11,24H,1,4-5,8-10H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9416 kcal/mol

Physical Properties
Molecular Weight: 330.367 g/mol	logS: -3.2914	SlogP: 2.2496	Reactive groups: 0

Topological Properties
Globularity: 0.0538704	Sterimol/B1: 2.64502	Sterimol/B2: 4.37851	Sterimol/B3: 4.76307
Sterimol/B4: 5.6696	Sterimol/L: 19.5575

Surface and Volume Properties
Accessible surface: 608.66	Positive charged surface: 423.668	Negative charged surface: 184.991	Volume: 310.125
Hydrophobic surface: 419.583	Hydrophilic surface: 189.077

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.