MMsINC Database Search


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MMsINC code: MMs00619441

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

O=C1N(C(=O)CC1)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C12H12N2O3/c1-8(15)13-9-3-2-4-10(7-9)14-11(16)5-6-12(14)17/h2-4,7H,5-6H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5684 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -1.99042	SlogP: 1.2984	Reactive groups: 0

Topological Properties
Globularity: 0.0589907	Sterimol/B1: 2.57413	Sterimol/B2: 3.53965	Sterimol/B3: 3.76002
Sterimol/B4: 6.14087	Sterimol/L: 13.976

Surface and Volume Properties
Accessible surface: 440.713	Positive charged surface: 257.964	Negative charged surface: 182.749	Volume: 212.375
Hydrophobic surface: 309.632	Hydrophilic surface: 131.081

Pharmacophoric Properties
Hydrogen bond donors: 1	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.