MMsINC Database Search


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MMsINC code: MMs00242518

Type: Neutral
Formula: C₁₄H₁₅FN₆O

SMILES:

Fc1ccccc1Cn1nnc2c1ncnc2N(CCO)C

InChI:

InChI=1/C14H15FN6O/c1-20(6-7-22)13-12-14(17-9-16-13)21(19-18-12)8-10-4-2-3-5-11(10)15/h2-5,9,22H,6-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.917 kcal/mol

Physical Properties
Molecular Weight: 302.313 g/mol	logS: -2.81704	SlogP: 1.1036	Reactive groups: 0

Topological Properties
Globularity: 0.109284	Sterimol/B1: 2.49732	Sterimol/B2: 3.58505	Sterimol/B3: 4.48586
Sterimol/B4: 5.75645	Sterimol/L: 15.0097

Surface and Volume Properties
Accessible surface: 521.17	Positive charged surface: 365.997	Negative charged surface: 155.173	Volume: 270.875
Hydrophobic surface: 359.136	Hydrophilic surface: 162.034

Pharmacophoric Properties
Hydrogen bond donors: 1	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.