MMsINC Database Search


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MMsINC code: MMs01122692

Type: Neutral
Formula: C₁₆H₁₆FN₃O₂

SMILES:

Fc1ccccc1CC=1NC(=O)C2=C(N=1)CCN(C2)C(=O)C

InChI:

InChI=1/C16H16FN3O2/c1-10(21)20-7-6-14-12(9-20)16(22)19-15(18-14)8-11-4-2-3-5-13(11)17/h2-5H,6-9H2,1H3,(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4059 kcal/mol

Physical Properties
Molecular Weight: 301.321 g/mol	logS: -3.20404	SlogP: 1.40277	Reactive groups: 0

Topological Properties
Globularity: 0.097691	Sterimol/B1: 2.87023	Sterimol/B2: 4.03492	Sterimol/B3: 4.72325
Sterimol/B4: 5.15153	Sterimol/L: 14.4018

Surface and Volume Properties
Accessible surface: 513.003	Positive charged surface: 327.791	Negative charged surface: 185.212	Volume: 276.5
Hydrophobic surface: 400.394	Hydrophilic surface: 112.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.