MMsINC Database Search


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MMsINC code: MMs02061527

Type: Neutral
Formula: C₁₂H₁₃N₃O₃

SMILES:

OCCCNC(=O)C(=O)Nc1ccccc1C#N

InChI:

InChI=1/C12H13N3O3/c13-8-9-4-1-2-5-10(9)15-12(18)11(17)14-6-3-7-16/h1-2,4-5,16H,3,6-7H2,(H,14,17)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0477 kcal/mol

Physical Properties
Molecular Weight: 247.254 g/mol	logS: -2.1097	SlogP: -0.004616	Reactive groups: 0

Topological Properties
Globularity: 0.013065	Sterimol/B1: 2.68262	Sterimol/B2: 2.77118	Sterimol/B3: 3.33389
Sterimol/B4: 6.46098	Sterimol/L: 16.7858

Surface and Volume Properties
Accessible surface: 491.496	Positive charged surface: 305.056	Negative charged surface: 186.44	Volume: 231.875
Hydrophobic surface: 276.516	Hydrophilic surface: 214.98

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.