MMsINC Database Search


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MMsINC code: MMs01742673

Type: Tautomer
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)=104.266 kcal/mol

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

Topological Properties
Globularity: 0.0277216	Sterimol/B1: 2.48344	Sterimol/B2: 3.06815	Sterimol/B3: 4.6398
Sterimol/B4: 6.27467	Sterimol/L: 17.4039

Surface and Volume Properties
Accessible surface: 565.709	Positive charged surface: 344.597	Negative charged surface: 221.112	Volume: 287.375
Hydrophobic surface: 389.117	Hydrophilic surface: 176.592

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

search links for this molecule:

Parent related molecule:

MMs01742672
IBS-ZINC00506996