MMsINC Database Search


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MMsINC code: MMs03914023

Type: Neutral
Formula: C₁₁H₁₂FN₃O

SMILES:

Fc1ccc(NC(=O)N(CCC#N)C)cc1

InChI:

InChI=1/C11H12FN3O/c1-15(8-2-7-13)11(16)14-10-5-3-9(12)4-6-10/h3-6H,2,8H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9563 kcal/mol

Physical Properties
Molecular Weight: 221.235 g/mol	logS: -1.87647	SlogP: 2.20308	Reactive groups: 0

Topological Properties
Globularity: 0.0368509	Sterimol/B1: 2.17512	Sterimol/B2: 2.46845	Sterimol/B3: 3.19182
Sterimol/B4: 6.23051	Sterimol/L: 14.6321

Surface and Volume Properties
Accessible surface: 437.558	Positive charged surface: 273.457	Negative charged surface: 164.101	Volume: 208.25
Hydrophobic surface: 326.548	Hydrophilic surface: 111.01

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.