MMsINC Database Search


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MMsINC code: MMs02610910

Type: Neutral
Formula: C₁₉H₁₈FN₃

SMILES:

Fc1ccccc1-c1nc(nc(NCCc2ccccc2)c1)C

InChI:

InChI=1/C19H18FN3/c1-14-22-18(16-9-5-6-10-17(16)20)13-19(23-14)21-12-11-15-7-3-2-4-8-15/h2-10,13H,11-12H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4694 kcal/mol

Physical Properties
Molecular Weight: 307.372 g/mol	logS: -4.90728	SlogP: 4.24569	Reactive groups: 0

Topological Properties
Globularity: 0.0480766	Sterimol/B1: 2.33914	Sterimol/B2: 3.56927	Sterimol/B3: 3.6796
Sterimol/B4: 9.89339	Sterimol/L: 15.5561

Surface and Volume Properties
Accessible surface: 581.537	Positive charged surface: 341.658	Negative charged surface: 235.012	Volume: 305.25
Hydrophobic surface: 515.017	Hydrophilic surface: 66.52

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