MMsINC Database Search


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MMsINC code: MMs01015728

Type: Tautomer
Formula: C₁₆H₁₆FN₃

SMILES:

Fc1ccccc1CNc1nc2c(n1CC)cccc2

InChI:

InChI=1/C16H16FN3/c1-2-20-15-10-6-5-9-14(15)19-16(20)18-11-12-7-3-4-8-13(12)17/h3-10H,2,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0518 kcal/mol

Physical Properties
Molecular Weight: 269.323 g/mol	logS: -4.48688	SlogP: 4.3402	Reactive groups: 0

Topological Properties
Globularity: 0.0736803	Sterimol/B1: 2.54221	Sterimol/B2: 2.79713	Sterimol/B3: 4.65521
Sterimol/B4: 7.53651	Sterimol/L: 15.8622

Surface and Volume Properties
Accessible surface: 517.06	Positive charged surface: 306.254	Negative charged surface: 210.806	Volume: 265.75
Hydrophobic surface: 457.727	Hydrophilic surface: 59.333

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01015727
CHEMDIV-ZINC06752532