MMsINC Database Search


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MMsINC code: MMs01753272

Type: Neutral
Formula: C₁₇H₁₆FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NC(C)(C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H16FN3O/c1-17(2,16-19-13-5-3-4-6-14(13)20-16)21-15(22)11-7-9-12(18)10-8-11/h3-10H,1-2H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7242 kcal/mol

Physical Properties
Molecular Weight: 297.333 g/mol	logS: -4.49983	SlogP: 3.6786	Reactive groups: 0

Topological Properties
Globularity: 0.0356206	Sterimol/B1: 2.18601	Sterimol/B2: 2.37474	Sterimol/B3: 4.8745
Sterimol/B4: 7.11517	Sterimol/L: 16.4284

Surface and Volume Properties
Accessible surface: 532.358	Positive charged surface: 286.091	Negative charged surface: 246.267	Volume: 281.125
Hydrophobic surface: 446.255	Hydrophilic surface: 86.103

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.