MMsINC Database Search


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MMsINC code: MMs01791467

Type: Neutral
Formula: C₂₀H₁₆FN₃O₂

SMILES:

Fc1ccc(cc1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCO

InChI:

InChI=1/C20H16FN3O2/c21-13-7-5-12(6-8-13)18-19-15(14-3-1-2-4-16(14)23-19)11-17(24-18)20(26)22-9-10-25/h1-8,11,23,25H,9-10H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2145 kcal/mol

Physical Properties
Molecular Weight: 349.365 g/mol	logS: -5.04999	SlogP: 3.2443	Reactive groups: 0

Topological Properties
Globularity: 0.0224713	Sterimol/B1: 2.44651	Sterimol/B2: 2.58288	Sterimol/B3: 2.9345
Sterimol/B4: 10.5906	Sterimol/L: 16.4421

Surface and Volume Properties
Accessible surface: 602.205	Positive charged surface: 333.14	Negative charged surface: 253.582	Volume: 320.25
Hydrophobic surface: 486.805	Hydrophilic surface: 115.4

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.