MMsINC Database Search


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MMsINC code: MMs02199565

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

O(C)c1ccccc1C(=O)NNC(=O)C

InChI:

InChI=1/C10H12N2O3/c1-7(13)11-12-10(14)8-5-3-4-6-9(8)15-2/h3-6H,1-2H3,(H,11,13)(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1931 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -1.87324	SlogP: 0.4761	Reactive groups: 0

Topological Properties
Globularity: 0.0104985	Sterimol/B1: 2.37953	Sterimol/B2: 2.51222	Sterimol/B3: 4.42052
Sterimol/B4: 5.48581	Sterimol/L: 13.2102

Surface and Volume Properties
Accessible surface: 424.992	Positive charged surface: 270.677	Negative charged surface: 154.314	Volume: 195.5
Hydrophobic surface: 314.396	Hydrophilic surface: 110.596

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.