MMsINC Database Search


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MMsINC code: MMs00428305

Type: Neutral
Formula: C₁₇H₁₆FN₃O

SMILES:

Fc1ccccc1NC(=O)CCc1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C17H16FN3O/c1-11-6-7-14-15(10-11)20-16(19-14)8-9-17(22)21-13-5-3-2-4-12(13)18/h2-7,10H,8-9H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8879 kcal/mol

Physical Properties
Molecular Weight: 297.333 g/mol	logS: -4.31868	SlogP: 3.58169	Reactive groups: 0

Topological Properties
Globularity: 0.013791	Sterimol/B1: 2.71594	Sterimol/B2: 2.84894	Sterimol/B3: 3.02503
Sterimol/B4: 5.61116	Sterimol/L: 18.9092

Surface and Volume Properties
Accessible surface: 561.367	Positive charged surface: 339.461	Negative charged surface: 221.906	Volume: 282.875
Hydrophobic surface: 475.354	Hydrophilic surface: 86.013

Pharmacophoric Properties
Hydrogen bond donors: 3	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.