MMsINC Database Search


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MMsINC code: MMs00237587

Type: Neutral
Formula: C₂₀H₁₇FN₆

SMILES:

Fc1ccccc1Nc1nc(nc2n(nnc12)Cc1ccccc1)C1CC1

InChI:

InChI=1/C20H17FN6/c21-15-8-4-5-9-16(15)22-19-17-20(24-18(23-19)14-10-11-14)27(26-25-17)12-13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.998 kcal/mol

Physical Properties
Molecular Weight: 360.396 g/mol	logS: -5.00628	SlogP: 4.2961	Reactive groups: 0

Topological Properties
Globularity: 0.0839558	Sterimol/B1: 2.37447	Sterimol/B2: 5.38881	Sterimol/B3: 5.51582
Sterimol/B4: 5.61316	Sterimol/L: 16.3924

Surface and Volume Properties
Accessible surface: 607.301	Positive charged surface: 337.018	Negative charged surface: 270.283	Volume: 336.5
Hydrophobic surface: 469.151	Hydrophilic surface: 138.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.