MMsINC Database Search


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MMsINC code: MMs02654285

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O=C(NC1CC1)c1n(nc(c1)-c1cc(C)c(cc1)C)C

InChI:

InChI=1/C16H19N3O/c1-10-4-5-12(8-11(10)2)14-9-15(19(3)18-14)16(20)17-13-6-7-13/h4-5,8-9,13H,6-7H2,1-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4411 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -3.90938	SlogP: 2.95534	Reactive groups: 0

Topological Properties
Globularity: 0.0183153	Sterimol/B1: 2.67384	Sterimol/B2: 2.70089	Sterimol/B3: 2.90924
Sterimol/B4: 7.45132	Sterimol/L: 16.0581

Surface and Volume Properties
Accessible surface: 544.979	Positive charged surface: 352.007	Negative charged surface: 192.973	Volume: 277.875
Hydrophobic surface: 434.821	Hydrophilic surface: 110.158

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.