MMsINC Database Search


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MMsINC code: MMs02610826

Type: Neutral
Formula: C₂₂H₁₇FN₄

SMILES:

Fc1ccc(cc1)-c1nc(nc(NCc2ccncc2)c1)-c1ccccc1

InChI:

InChI=1/C22H17FN4/c23-19-8-6-17(7-9-19)20-14-21(25-15-16-10-12-24-13-11-16)27-22(26-20)18-4-2-1-3-5-18/h1-14H,15H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8904 kcal/mol

Physical Properties
Molecular Weight: 356.404 g/mol	logS: -6.28104	SlogP: 5.2232	Reactive groups: 0

Topological Properties
Globularity: 0.0402913	Sterimol/B1: 2.70704	Sterimol/B2: 3.61948	Sterimol/B3: 3.62485
Sterimol/B4: 12.2794	Sterimol/L: 16.0356

Surface and Volume Properties
Accessible surface: 640.058	Positive charged surface: 363.598	Negative charged surface: 265.389	Volume: 345.875
Hydrophobic surface: 567.589	Hydrophilic surface: 72.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.