MMsINC Database Search


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MMsINC code: MMs00121955

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

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

InChI:

InChI=1/C12H12N2O3/c1-2-13-11(16)9-10(15)7-5-3-4-6-8(7)14-12(9)17/h3-6H,2H2,1H3,(H,13,16)(H2,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.294 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -2.39864	SlogP: 1.0439	Reactive groups: 0

Topological Properties
Globularity: 0.0535263	Sterimol/B1: 2.32554	Sterimol/B2: 3.63399	Sterimol/B3: 4.7447
Sterimol/B4: 5.00564	Sterimol/L: 14.4972

Surface and Volume Properties
Accessible surface: 445.036	Positive charged surface: 270.667	Negative charged surface: 174.369	Volume: 211.75
Hydrophobic surface: 280.997	Hydrophilic surface: 164.039

Pharmacophoric Properties
Hydrogen bond donors: 3	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.