MMsINC Database Search


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MMsINC code: MMs00797333

Type: Neutral
Formula: C₁₃H₁₇N₃O₃

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)C(=O)NC(C)C

InChI:

InChI=1/C13H17N3O3/c1-8(2)14-12(18)13(19)16-11-6-4-10(5-7-11)15-9(3)17/h4-8H,1-3H3,(H,14,18)(H,15,17)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8946 kcal/mol

Physical Properties
Molecular Weight: 263.297 g/mol	logS: -2.62341	SlogP: 1.1081	Reactive groups: 0

Topological Properties
Globularity: 0.0368899	Sterimol/B1: 2.11327	Sterimol/B2: 3.56957	Sterimol/B3: 3.88997
Sterimol/B4: 4.74885	Sterimol/L: 17.8019

Surface and Volume Properties
Accessible surface: 524.011	Positive charged surface: 330.23	Negative charged surface: 193.781	Volume: 254.875
Hydrophobic surface: 339.791	Hydrophilic surface: 184.22

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.