MMsINC Database Search


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MMsINC code: MMs01742672

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O(CC(=O)N\N=C\c1[nH]ccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C16H19N3O2/c1-12(2)13-5-7-15(8-6-13)21-11-16(20)19-18-10-14-4-3-9-17-14/h3-10,12,17H,11H2,1-2H3,(H,19,20)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6384 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -3.71547	SlogP: 2.6672	Reactive groups: 0

Topological Properties
Globularity: 0.0169118	Sterimol/B1: 2.37404	Sterimol/B2: 3.07172	Sterimol/B3: 4.87519
Sterimol/B4: 5.14268	Sterimol/L: 20.2187

Surface and Volume Properties
Accessible surface: 586.894	Positive charged surface: 363.682	Negative charged surface: 223.212	Volume: 291.875
Hydrophobic surface: 391.339	Hydrophilic surface: 195.555

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01742673
IBS-ZINC00506996