MMsINC Database Search


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MMsINC code: MMs00123021

Type: Tautomer
Formula: C₁₅H₁₃FN₂

SMILES:

Fc1ccccc1Cn1c2c(nc1C)cccc2

InChI:

InChI=1/C15H13FN2/c1-11-17-14-8-4-5-9-15(14)18(11)10-12-6-2-3-7-13(12)16/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9924 kcal/mol

Physical Properties
Molecular Weight: 240.281 g/mol	logS: -3.75376	SlogP: 3.79852	Reactive groups: 0

Topological Properties
Globularity: 0.137511	Sterimol/B1: 2.4266	Sterimol/B2: 3.20553	Sterimol/B3: 3.58662
Sterimol/B4: 7.89416	Sterimol/L: 12.3084

Surface and Volume Properties
Accessible surface: 441.921	Positive charged surface: 247.117	Negative charged surface: 194.804	Volume: 235.875
Hydrophobic surface: 405.33	Hydrophilic surface: 36.591

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00123020
ASINEX-ZINC00352866