MMsINC Database Search


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MMsINC code: MMs03894064

Type: Neutral
Formula: C₂₀H₁₄FN₃

SMILES:

Fc1ccccc1\C=N\Nc1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C20H14FN3/c21-17-10-4-1-7-14(17)13-22-24-20-15-8-2-5-11-18(15)23-19-12-6-3-9-16(19)20/h1-13H,(H,23,24)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.105 kcal/mol

Physical Properties
Molecular Weight: 315.351 g/mol	logS: -5.73711	SlogP: 4.9731	Reactive groups: 0

Topological Properties
Globularity: 0.0255462	Sterimol/B1: 2.71986	Sterimol/B2: 3.02544	Sterimol/B3: 4.08
Sterimol/B4: 7.74727	Sterimol/L: 15.9224

Surface and Volume Properties
Accessible surface: 534.545	Positive charged surface: 302.4	Negative charged surface: 223.427	Volume: 302.75
Hydrophobic surface: 475.396	Hydrophilic surface: 59.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.