MMsINC Database Search


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MMsINC code: MMs02610817

Type: Neutral
Formula: C₁₉H₁₈FN₃

SMILES:

Fc1ccc(cc1)-c1nc(nc(NC(C)c2ccccc2)c1)C

InChI:

InChI=1/C19H18FN3/c1-13(15-6-4-3-5-7-15)21-19-12-18(22-14(2)23-19)16-8-10-17(20)11-9-16/h3-13H,1-2H3,(H,21,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3474 kcal/mol

Physical Properties
Molecular Weight: 307.372 g/mol	logS: -5.17302	SlogP: 4.85972	Reactive groups: 0

Topological Properties
Globularity: 0.0542452	Sterimol/B1: 2.13798	Sterimol/B2: 2.92971	Sterimol/B3: 4.31563
Sterimol/B4: 9.58666	Sterimol/L: 16.5226

Surface and Volume Properties
Accessible surface: 573.947	Positive charged surface: 315.1	Negative charged surface: 253.256	Volume: 304.75
Hydrophobic surface: 501.633	Hydrophilic surface: 72.314

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.