MMsINC Database Search


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MMsINC code: MMs02669718

Type: Neutral
Formula: C₁₄H₁₆FN₃O

SMILES:

Fc1ccc(NC(=O)c2n(nc(c2)CCC)C)cc1

InChI:

InChI=1/C14H16FN3O/c1-3-4-12-9-13(18(2)17-12)14(19)16-11-7-5-10(15)6-8-11/h5-9H,3-4H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7189 kcal/mol

Physical Properties
Molecular Weight: 261.3 g/mol	logS: -3.1632	SlogP: 3.12317	Reactive groups: 0

Topological Properties
Globularity: 0.0297735	Sterimol/B1: 2.6112	Sterimol/B2: 2.92832	Sterimol/B3: 3.30367
Sterimol/B4: 6.42643	Sterimol/L: 16.8344

Surface and Volume Properties
Accessible surface: 518.172	Positive charged surface: 336.522	Negative charged surface: 181.649	Volume: 252.75
Hydrophobic surface: 445.245	Hydrophilic surface: 72.927

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.