MMsINC Database Search


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MMsINC code: MMs00781691

Type: Neutral
Formula: C₂₁H₁₅FN₄O

SMILES:

Fc1ccccc1-n1cccc1\C=C(/C#N)\c1[nH]c2c(n1)cc(OC)cc2

InChI:

InChI=1/C21H15FN4O/c1-27-16-8-9-18-19(12-16)25-21(24-18)14(13-23)11-15-5-4-10-26(15)20-7-3-2-6-17(20)22/h2-12H,1H3,(H,24,25)/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.452 kcal/mol

Physical Properties
Molecular Weight: 358.376 g/mol	logS: -4.93001	SlogP: 4.56548	Reactive groups: 0

Topological Properties
Globularity: 0.287573	Sterimol/B1: 3.24591	Sterimol/B2: 5.36269	Sterimol/B3: 5.85082
Sterimol/B4: 6.76017	Sterimol/L: 13.8828

Surface and Volume Properties
Accessible surface: 572.608	Positive charged surface: 336.281	Negative charged surface: 236.327	Volume: 337.125
Hydrophobic surface: 461.949	Hydrophilic surface: 110.659

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.