MMsINC Database Search


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MMsINC code: MMs03899919

Type: Neutral
Formula: C₂₀H₁₆FN₃O₂

SMILES:

Fc1cc2c([nH]cc2CCNC(=O)c2nc(O)c3c(c2)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8323 kcal/mol

Physical Properties
Molecular Weight: 349.365 g/mol	logS: -4.66723	SlogP: 3.53327	Reactive groups: 0

Topological Properties
Globularity: 0.0541091	Sterimol/B1: 2.73193	Sterimol/B2: 2.98066	Sterimol/B3: 4.55289
Sterimol/B4: 5.3997	Sterimol/L: 19.1776

Surface and Volume Properties
Accessible surface: 606.515	Positive charged surface: 334.315	Negative charged surface: 255.994	Volume: 322.75
Hydrophobic surface: 439.55	Hydrophilic surface: 166.965

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.