MMsINC Database Search


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MMsINC code: MMs01805838

Type: Neutral
Formula: C₂₁H₁₃FN₄

SMILES:

Fc1ccc(cc1)-c1nc2nc3c(nc2n1-c1ccccc1)cccc3

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.084 kcal/mol

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

Topological Properties
Globularity: 0.0435121	Sterimol/B1: 2.42254	Sterimol/B2: 3.41346	Sterimol/B3: 3.57643
Sterimol/B4: 9.12128	Sterimol/L: 16.2764

Surface and Volume Properties
Accessible surface: 561.204	Positive charged surface: 301.558	Negative charged surface: 259.646	Volume: 311.375
Hydrophobic surface: 501.296	Hydrophilic surface: 59.908

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.