MMsINC Database Search


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MMsINC code: MMs01974277

Type: Neutral
Formula: C₂₀H₁₄FN₃O

SMILES:

Fc1ccc(cc1)C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H14FN3O/c21-15-10-8-13(9-11-15)20(25)22-16-5-3-4-14(12-16)19-23-17-6-1-2-7-18(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)=79.932 kcal/mol

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

Topological Properties
Globularity: 0.0124963	Sterimol/B1: 2.68115	Sterimol/B2: 2.9449	Sterimol/B3: 3.55964
Sterimol/B4: 7.85355	Sterimol/L: 18.1635

Surface and Volume Properties
Accessible surface: 579.133	Positive charged surface: 303.702	Negative charged surface: 275.43	Volume: 307.5
Hydrophobic surface: 507.618	Hydrophilic surface: 71.515

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.