MMsINC Database Search


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MMsINC code: MMs00709998

Type: Neutral
Formula: C₁₂H₁₇N₃O₃

SMILES:

OCCNC(=O)C(=O)Nc1ccc(N(C)C)cc1

InChI:

InChI=1/C12H17N3O3/c1-15(2)10-5-3-9(4-6-10)14-12(18)11(17)13-7-8-16/h3-6,16H,7-8H2,1-2H3,(H,13,17)(H,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2679 kcal/mol

Physical Properties
Molecular Weight: 251.286 g/mol	logS: -1.48441	SlogP: -0.2004	Reactive groups: 0

Topological Properties
Globularity: 0.0236957	Sterimol/B1: 2.08392	Sterimol/B2: 2.61896	Sterimol/B3: 3.50311
Sterimol/B4: 6.05637	Sterimol/L: 16.856

Surface and Volume Properties
Accessible surface: 501.033	Positive charged surface: 381.547	Negative charged surface: 119.486	Volume: 244.625
Hydrophobic surface: 353.492	Hydrophilic surface: 147.541

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.