MMsINC Database Search


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MMsINC code: MMs02614561

Type: Neutral
Formula: C₁₉H₁₈FN₃O

SMILES:

Fc1ccccc1-c1nc(nc(NCCOC)c1)-c1ccccc1

InChI:

InChI=1/C19H18FN3O/c1-24-12-11-21-18-13-17(15-9-5-6-10-16(15)20)22-19(23-18)14-7-3-2-4-8-14/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)=63.0466 kcal/mol

Physical Properties
Molecular Weight: 323.371 g/mol	logS: -5.91392	SlogP: 4.008	Reactive groups: 0

Topological Properties
Globularity: 0.0183053	Sterimol/B1: 2.41827	Sterimol/B2: 3.53671	Sterimol/B3: 5.99819
Sterimol/B4: 8.71187	Sterimol/L: 15.4313

Surface and Volume Properties
Accessible surface: 601.098	Positive charged surface: 385.375	Negative charged surface: 204.082	Volume: 313.875
Hydrophobic surface: 533.557	Hydrophilic surface: 67.541

Pharmacophoric Properties
Hydrogen bond donors: 1	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.