MMsINC Database Search


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MMsINC code: MMs02139085

Type: Neutral
Formula: C₁₀H₁₁FN₂O

SMILES:

Fc1c(C#N)c(N(C)C)ccc1CO

InChI:

InChI=1/C10H11FN2O/c1-13(2)9-4-3-7(6-14)10(11)8(9)5-12/h3-4,14H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9284 kcal/mol

Physical Properties
Molecular Weight: 194.209 g/mol	logS: -1.72922	SlogP: 1.52208	Reactive groups: 0

Topological Properties
Globularity: 0.112415	Sterimol/B1: 2.38677	Sterimol/B2: 3.0492	Sterimol/B3: 4.76416
Sterimol/B4: 6.04961	Sterimol/L: 11.4836

Surface and Volume Properties
Accessible surface: 396.636	Positive charged surface: 275.896	Negative charged surface: 120.74	Volume: 186
Hydrophobic surface: 270.419	Hydrophilic surface: 126.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.