MMsINC Database Search


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MMsINC code: MMs00459207

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

OC=1c2c(N(C)C(=O)C=1NC(=O)C)cccc2

InChI:

InChI=1/C12H12N2O3/c1-7(15)13-10-11(16)8-5-3-4-6-9(8)14(2)12(10)17/h3-6,16H,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3937 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -2.02876	SlogP: 1.0257	Reactive groups: 0

Topological Properties
Globularity: 0.0320419	Sterimol/B1: 2.8803	Sterimol/B2: 2.93623	Sterimol/B3: 4.47309
Sterimol/B4: 4.94619	Sterimol/L: 13.2359

Surface and Volume Properties
Accessible surface: 424.976	Positive charged surface: 270.697	Negative charged surface: 154.279	Volume: 212.5
Hydrophobic surface: 316.178	Hydrophilic surface: 108.798

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.