MMsINC Database Search


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MMsINC code: MMs02361996

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

O(C)c1cc(ccc1)CC1=CNC(=O)NC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9228 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -2.30239	SlogP: 0.96097	Reactive groups: 0

Topological Properties
Globularity: 0.121743	Sterimol/B1: 2.67796	Sterimol/B2: 3.07307	Sterimol/B3: 4.44384
Sterimol/B4: 5.57051	Sterimol/L: 13.0975

Surface and Volume Properties
Accessible surface: 431.914	Positive charged surface: 281.001	Negative charged surface: 150.913	Volume: 213.25
Hydrophobic surface: 275.293	Hydrophilic surface: 156.621

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.