MMsINC Database Search


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MMsINC code: MMs00505074

Type: Neutral
Formula: C₁₉H₁₆FN₃O

SMILES:

Fc1ccc(cc1)C1N(C(=O)c2[nH]nc(c12)C)c1ccc(cc1)C

InChI:

InChI=1/C19H16FN3O/c1-11-3-9-15(10-4-11)23-18(13-5-7-14(20)8-6-13)16-12(2)21-22-17(16)19(23)24/h3-10,18H,1-2H3,(H,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9293 kcal/mol

Physical Properties
Molecular Weight: 321.355 g/mol	logS: -4.81043	SlogP: 4.01094	Reactive groups: 0

Topological Properties
Globularity: 0.126798	Sterimol/B1: 3.14853	Sterimol/B2: 4.93749	Sterimol/B3: 5.31572
Sterimol/B4: 5.98085	Sterimol/L: 14.6144

Surface and Volume Properties
Accessible surface: 540.5	Positive charged surface: 294.981	Negative charged surface: 245.52	Volume: 299.75
Hydrophobic surface: 438.342	Hydrophilic surface: 102.158

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.