MMsINC Database Search


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MMsINC code: MMs02082589

Type: Neutral
Formula: C₁₁H₁₃N₃O₃

SMILES:

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

InChI:

InChI=1/C11H13N3O3/c1-7(15)13-8-3-5-9(6-4-8)14-11(17)10(16)12-2/h3-6H,1-2H3,(H,12,16)(H,13,15)(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9404 kcal/mol

Physical Properties
Molecular Weight: 235.243 g/mol	logS: -1.96899	SlogP: 0.3295	Reactive groups: 0

Topological Properties
Globularity: 0.0163254	Sterimol/B1: 2.43382	Sterimol/B2: 2.53477	Sterimol/B3: 2.62366
Sterimol/B4: 5.09394	Sterimol/L: 16.2731

Surface and Volume Properties
Accessible surface: 462.833	Positive charged surface: 310.553	Negative charged surface: 152.28	Volume: 216.375
Hydrophobic surface: 306.763	Hydrophilic surface: 156.07

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.