MMsINC Database Search


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MMsINC code: MMs01973863

Type: Neutral
Formula: C₁₀H₁₁FN₂

SMILES:

Fc1ccc(NC(C#N)(C)C)cc1

InChI:

InChI=1/C10H11FN2/c1-10(2,7-12)13-9-5-3-8(11)4-6-9/h3-6,13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3705 kcal/mol

Physical Properties
Molecular Weight: 178.21 g/mol	logS: -2.50811	SlogP: 2.53978	Reactive groups: 0

Topological Properties
Globularity: 0.119512	Sterimol/B1: 2.32414	Sterimol/B2: 2.96698	Sterimol/B3: 4.81783
Sterimol/B4: 5.27329	Sterimol/L: 11.4634

Surface and Volume Properties
Accessible surface: 369.402	Positive charged surface: 196.313	Negative charged surface: 173.089	Volume: 176
Hydrophobic surface: 264.902	Hydrophilic surface: 104.5

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

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Ions/Tautomers related molecules: no related molecules available.