MMsINC Database Search


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MMsINC code: MMs02699449

Type: Neutral
Formula: C₂₁H₁₃FN₄

SMILES:

Fc1ccccc1-n1c2nc3c(nc2nc1-c1ccccc1)cccc3

InChI:

InChI=1/C21H13FN4/c22-15-10-4-7-13-18(15)26-20(14-8-2-1-3-9-14)25-19-21(26)24-17-12-6-5-11-16(17)23-19/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.613 kcal/mol

Physical Properties
Molecular Weight: 340.361 g/mol	logS: -8.27641	SlogP: 4.7748	Reactive groups: 0

Topological Properties
Globularity: 0.0519899	Sterimol/B1: 3.50197	Sterimol/B2: 3.758	Sterimol/B3: 3.8121
Sterimol/B4: 8.08749	Sterimol/L: 15.9923

Surface and Volume Properties
Accessible surface: 566.94	Positive charged surface: 299.783	Negative charged surface: 267.156	Volume: 316.125
Hydrophobic surface: 502.082	Hydrophilic surface: 64.858

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.