MMsINC Database Search


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MMsINC code: MMs03021996

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

O=C1N(NC(=O)C1CCC(=O)C)c1ccccc1

InChI:

InChI=1/C13H14N2O3/c1-9(16)7-8-11-12(17)14-15(13(11)18)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0511 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -2.09319	SlogP: 1.0498	Reactive groups: 1

Topological Properties
Globularity: 0.0409551	Sterimol/B1: 2.64706	Sterimol/B2: 3.83436	Sterimol/B3: 4.07378
Sterimol/B4: 4.1332	Sterimol/L: 15.6518

Surface and Volume Properties
Accessible surface: 460.49	Positive charged surface: 264.312	Negative charged surface: 196.178	Volume: 230.75
Hydrophobic surface: 332.61	Hydrophilic surface: 127.88

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.