MMsINC Database Search


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MMsINC code: MMs02697058

Type: Neutral
Formula: C₂₀H₁₆FN₃

SMILES:

Fc1ccc(Nc2nc3c(n2Cc2ccccc2)cccc3)cc1

InChI:

InChI=1/C20H16FN3/c21-16-10-12-17(13-11-16)22-20-23-18-8-4-5-9-19(18)24(20)14-15-6-2-1-3-7-15/h1-13H,14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4778 kcal/mol

Physical Properties
Molecular Weight: 317.367 g/mol	logS: -5.98353	SlogP: 5.2337	Reactive groups: 0

Topological Properties
Globularity: 0.128772	Sterimol/B1: 2.32384	Sterimol/B2: 2.43371	Sterimol/B3: 5.08545
Sterimol/B4: 10.0193	Sterimol/L: 14.299

Surface and Volume Properties
Accessible surface: 559.016	Positive charged surface: 301.449	Negative charged surface: 257.566	Volume: 307.875
Hydrophobic surface: 525.392	Hydrophilic surface: 33.624

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.