MMsINC Database Search


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MMsINC code: MMs01952859

Type: Neutral
Formula: C₂₀H₁₇FN₄

SMILES:

Fc1cnc(nc1N1CCc2c1cccc2)N1Cc2c(C1)cccc2

InChI:

InChI=1/C20H17FN4/c21-17-11-22-20(24-12-15-6-1-2-7-16(15)13-24)23-19(17)25-10-9-14-5-3-4-8-18(14)25/h1-8,11H,9-10,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.568 kcal/mol

Physical Properties
Molecular Weight: 332.382 g/mol	logS: -5.24857	SlogP: 4.36287	Reactive groups: 0

Topological Properties
Globularity: 0.0266332	Sterimol/B1: 2.49918	Sterimol/B2: 2.89173	Sterimol/B3: 3.24374
Sterimol/B4: 8.9842	Sterimol/L: 16.2852

Surface and Volume Properties
Accessible surface: 565.179	Positive charged surface: 368.225	Negative charged surface: 196.954	Volume: 313.125
Hydrophobic surface: 522.239	Hydrophilic surface: 42.94

Pharmacophoric Properties
Hydrogen bond donors: 0	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.