MMsINC Database Search


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MMsINC code: MMs02260624

Type: Neutral
Formula: C₉H₁₀N₂O₃

SMILES:

O(CC(=O)N)c1cc(ccc1)C(=O)N

InChI:

InChI=1/C9H10N2O3/c10-8(12)5-14-7-3-1-2-6(4-7)9(11)13/h1-4H,5H2,(H2,10,12)(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2812 kcal/mol

Physical Properties
Molecular Weight: 194.19 g/mol	logS: -1.96594	SlogP: -0.3504	Reactive groups: 0

Topological Properties
Globularity: 0.00614846	Sterimol/B1: 2.37394	Sterimol/B2: 2.37616	Sterimol/B3: 2.56295
Sterimol/B4: 5.90474	Sterimol/L: 13.8981

Surface and Volume Properties
Accessible surface: 389.223	Positive charged surface: 234.605	Negative charged surface: 154.619	Volume: 174.875
Hydrophobic surface: 168.526	Hydrophilic surface: 220.697

Pharmacophoric Properties
Hydrogen bond donors: 2	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.