MMsINC Database Search


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MMsINC code: MMs01815472

Type: Neutral
Formula: C₂₁H₁₃FN₄

SMILES:

Fc1cc(-n2c3nc4c(nc3nc2-c2ccccc2)cccc4)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.504 kcal/mol

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

Topological Properties
Globularity: 0.0457911	Sterimol/B1: 3.14283	Sterimol/B2: 3.47867	Sterimol/B3: 4.06617
Sterimol/B4: 8.06851	Sterimol/L: 15.9938

Surface and Volume Properties
Accessible surface: 570.179	Positive charged surface: 299.052	Negative charged surface: 271.127	Volume: 314
Hydrophobic surface: 502.079	Hydrophilic surface: 68.1

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.