MMsINC Database Search


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MMsINC code: MMs00846941

Type: Neutral
Formula: C₁₀H₉FN₂O

SMILES:

Fc1ccc(cc1)CNC(=O)CC#N

InChI:

InChI=1/C10H9FN2O/c11-9-3-1-8(2-4-9)7-13-10(14)5-6-12/h1-4H,5,7H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9444 kcal/mol

Physical Properties
Molecular Weight: 192.193 g/mol	logS: -2.08528	SlogP: 1.62198	Reactive groups: 0

Topological Properties
Globularity: 0.0863827	Sterimol/B1: 2.42133	Sterimol/B2: 2.91731	Sterimol/B3: 3.24408
Sterimol/B4: 4.81831	Sterimol/L: 14.3642

Surface and Volume Properties
Accessible surface: 401.048	Positive charged surface: 224.317	Negative charged surface: 176.731	Volume: 180.625
Hydrophobic surface: 266.557	Hydrophilic surface: 134.491

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.