MMsINC Database Search


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MMsINC code: MMs00438238

Type: Neutral
Formula: C₁₂H₁₅FN₂O

SMILES:

Fc1ccccc1NC(=O)CN1CCCC1

InChI:

InChI=1/C12H15FN2O/c13-10-5-1-2-6-11(10)14-12(16)9-15-7-3-4-8-15/h1-2,5-6H,3-4,7-9H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4769 kcal/mol

Physical Properties
Molecular Weight: 222.263 g/mol	logS: -2.33222	SlogP: 1.86	Reactive groups: 0

Topological Properties
Globularity: 0.0575362	Sterimol/B1: 2.47404	Sterimol/B2: 2.84286	Sterimol/B3: 3.80321
Sterimol/B4: 5.2772	Sterimol/L: 14.2264

Surface and Volume Properties
Accessible surface: 439.862	Positive charged surface: 302.385	Negative charged surface: 137.476	Volume: 213.75
Hydrophobic surface: 402.76	Hydrophilic surface: 37.102

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

MMs00438239
ASINEX-ZINC05022685