MMsINC Database Search


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MMsINC code: MMs02315973

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

O=C1N(NC(=O)c2c1cccc2)CCC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2663 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -2.05254	SlogP: 0.7663	Reactive groups: 1

Topological Properties
Globularity: 0.0580863	Sterimol/B1: 2.1826	Sterimol/B2: 3.68066	Sterimol/B3: 4.08376
Sterimol/B4: 5.19388	Sterimol/L: 14.5841

Surface and Volume Properties
Accessible surface: 439.834	Positive charged surface: 258.057	Negative charged surface: 181.777	Volume: 212.75
Hydrophobic surface: 303.637	Hydrophilic surface: 136.197

Pharmacophoric Properties
Hydrogen bond donors: 1	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.