MMsINC Database Search


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MMsINC code: MMs00585894

Type: Neutral
Formula: C₂₀H₁₄FN₃O

SMILES:

Fc1ccccc1C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H14FN3O/c21-16-9-2-1-8-15(16)20(25)22-14-7-5-6-13(12-14)19-23-17-10-3-4-11-18(17)24-19/h1-12H,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3203 kcal/mol

Physical Properties
Molecular Weight: 331.35 g/mol	logS: -6.75521	SlogP: 4.6213	Reactive groups: 0

Topological Properties
Globularity: 0.0131091	Sterimol/B1: 2.097	Sterimol/B2: 3.62357	Sterimol/B3: 4.67211
Sterimol/B4: 6.72626	Sterimol/L: 17.9084

Surface and Volume Properties
Accessible surface: 570.768	Positive charged surface: 302.305	Negative charged surface: 268.463	Volume: 307.625
Hydrophobic surface: 503.288	Hydrophilic surface: 67.48

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.