MMsINC Database Search


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MMsINC code: MMs00288363

Type: Neutral
Formula: C₁₆H₁₉FN₄O

SMILES:

Fc1cnc(nc1Nc1cccc(C)c1C)N1CCOCC1

InChI:

InChI=1/C16H19FN4O/c1-11-4-3-5-14(12(11)2)19-15-13(17)10-18-16(20-15)21-6-8-22-9-7-21/h3-5,10H,6-9H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.955 kcal/mol

Physical Properties
Molecular Weight: 302.353 g/mol	logS: -3.96932	SlogP: 2.81274	Reactive groups: 0

Topological Properties
Globularity: 0.0427644	Sterimol/B1: 2.82976	Sterimol/B2: 3.33191	Sterimol/B3: 3.56335
Sterimol/B4: 7.09023	Sterimol/L: 15.0172

Surface and Volume Properties
Accessible surface: 524.722	Positive charged surface: 377.563	Negative charged surface: 147.159	Volume: 287.625
Hydrophobic surface: 469.605	Hydrophilic surface: 55.117

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.