MMsINC Database Search


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MMsINC code: MMs01804290

Type: Neutral
Formula: C₁₄H₁₉N₃O₂

SMILES:

O=C1CC(CC(=O)C1\C=N\CCc1nc[nH]c1)(C)C

InChI:

InChI=1/C14H19N3O2/c1-14(2)5-12(18)11(13(19)6-14)8-15-4-3-10-7-16-9-17-10/h7-9,11H,3-6H2,1-2H3,(H,16,17)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6848 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -1.86844	SlogP: 1.59737	Reactive groups: 0

Topological Properties
Globularity: 0.0759733	Sterimol/B1: 3.8822	Sterimol/B2: 3.98935	Sterimol/B3: 4.01089
Sterimol/B4: 4.2453	Sterimol/L: 15.6311

Surface and Volume Properties
Accessible surface: 513.951	Positive charged surface: 351.833	Negative charged surface: 162.118	Volume: 258.25
Hydrophobic surface: 326.599	Hydrophilic surface: 187.352

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01804294 IBS-ZINC02212041	MMs01804293 IBS-ZINC02212041	MMs01804295 IBS-ZINC02212041
MMs01804291 IBS-ZINC02212041	MMs01804292 IBS-ZINC02212041