MMsINC Database Search


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MMsINC code: MMs02154183

Type: Neutral
Formula: C₂₂H₁₅FN₆

SMILES:

Fc1ccc(-n2nnnc2-c2cnn(c2-c2ccccc2)-c2ccccc2)cc1

InChI:

InChI=1/C22H15FN6/c23-17-11-13-19(14-12-17)29-22(25-26-27-29)20-15-24-28(18-9-5-2-6-10-18)21(20)16-7-3-1-4-8-16/h1-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.316 kcal/mol

Physical Properties
Molecular Weight: 382.402 g/mol	logS: -6.58306	SlogP: 4.3211	Reactive groups: 0

Topological Properties
Globularity: 0.108915	Sterimol/B1: 2.37082	Sterimol/B2: 3.22733	Sterimol/B3: 4.17621
Sterimol/B4: 8.86029	Sterimol/L: 15.5921

Surface and Volume Properties
Accessible surface: 602.298	Positive charged surface: 282.586	Negative charged surface: 288.827	Volume: 352.25
Hydrophobic surface: 547.523	Hydrophilic surface: 54.775

Pharmacophoric Properties
Hydrogen bond donors: 0	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.