MMsINC Database Search


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MMsINC code: MMs01725672

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O=C1N(NC(=O)C1CCCC)c1ccccc1

InChI:

InChI=1/C13H16N2O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7592 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -3.54366	SlogP: 1.8708	Reactive groups: 0

Topological Properties
Globularity: 0.039564	Sterimol/B1: 2.79904	Sterimol/B2: 3.88981	Sterimol/B3: 3.95691
Sterimol/B4: 3.96755	Sterimol/L: 15.7854

Surface and Volume Properties
Accessible surface: 464.151	Positive charged surface: 286.011	Negative charged surface: 178.14	Volume: 229.5
Hydrophobic surface: 347.347	Hydrophilic surface: 116.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01725674
FDA-ZINC01699278