MMsINC Database Search


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MMsINC code: MMs02854805

Type: Neutral
Formula: C₁₂H₁₅FN₂

SMILES:

Fc1cc2c([nH]cc2C(CN)(C)C)cc1

InChI:

InChI=1/C12H15FN2/c1-12(2,7-14)10-6-15-11-4-3-8(13)5-9(10)11/h3-6,15H,7,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2579 kcal/mol

Physical Properties
Molecular Weight: 206.264 g/mol	logS: -2.09969	SlogP: 2.5433	Reactive groups: 0

Topological Properties
Globularity: 0.101779	Sterimol/B1: 2.38342	Sterimol/B2: 3.15955	Sterimol/B3: 4.86502
Sterimol/B4: 5.54926	Sterimol/L: 12.4722

Surface and Volume Properties
Accessible surface: 402.597	Positive charged surface: 245.516	Negative charged surface: 153.714	Volume: 207
Hydrophobic surface: 269.551	Hydrophilic surface: 133.046

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules

MMs02854806
PUBCHEM-ZINC02019151