MMsINC Database Search


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MMsINC code: MMs02082590

Type: Neutral
Formula: C₁₂H₁₅N₃O₃

SMILES:

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

InChI:

InChI=1/C12H15N3O3/c1-3-13-11(17)12(18)15-10-6-4-9(5-7-10)14-8(2)16/h4-7H,3H2,1-2H3,(H,13,17)(H,14,16)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1656 kcal/mol

Physical Properties
Molecular Weight: 249.27 g/mol	logS: -2.2962	SlogP: 0.7196	Reactive groups: 0

Topological Properties
Globularity: 0.0257725	Sterimol/B1: 2.59739	Sterimol/B2: 2.63903	Sterimol/B3: 3.53268
Sterimol/B4: 5.00325	Sterimol/L: 17.8941

Surface and Volume Properties
Accessible surface: 497.559	Positive charged surface: 320.632	Negative charged surface: 176.927	Volume: 235.375
Hydrophobic surface: 322.436	Hydrophilic surface: 175.123

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.