MMsINC Database Search


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MMsINC code: MMs01390995

Type: Neutral
Formula: C₁₇H₁₆FN₃O

SMILES:

Fc1ccccc1CN(CC=1NC(=O)c2c(N=1)cccc2)C

InChI:

InChI=1/C17H16FN3O/c1-21(10-12-6-2-4-8-14(12)18)11-16-19-15-9-5-3-7-13(15)17(22)20-16/h2-9H,10-11H2,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7775 kcal/mol

Physical Properties
Molecular Weight: 297.333 g/mol	logS: -4.15222	SlogP: 2.9975	Reactive groups: 0

Topological Properties
Globularity: 0.0757856	Sterimol/B1: 2.23159	Sterimol/B2: 4.02763	Sterimol/B3: 5.26721
Sterimol/B4: 5.50975	Sterimol/L: 14.9592

Surface and Volume Properties
Accessible surface: 523.542	Positive charged surface: 325.648	Negative charged surface: 197.894	Volume: 282.375
Hydrophobic surface: 438.569	Hydrophilic surface: 84.973

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01390996
ENAMINE-ZINC03353299