MMsINC Database Search


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MMsINC code: MMs01702924

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(C(C(=O)N(C)C)c1ccccc1)C(=O)c1ncc(nc1)C

InChI:

InChI=1/C16H17N3O3/c1-11-9-18-13(10-17-11)16(21)22-14(15(20)19(2)3)12-7-5-4-6-8-12/h4-10,14H,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.008 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -1.55112	SlogP: 1.86682	Reactive groups: 0

Topological Properties
Globularity: 0.0921664	Sterimol/B1: 3.6126	Sterimol/B2: 3.7267	Sterimol/B3: 5.41769
Sterimol/B4: 5.75596	Sterimol/L: 14.7

Surface and Volume Properties
Accessible surface: 558.512	Positive charged surface: 388.812	Negative charged surface: 169.7	Volume: 288
Hydrophobic surface: 471.668	Hydrophilic surface: 86.844

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.