MMsINC Database Search


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MMsINC code: MMs02333453

Type: Neutral
Formula: C₁₁H₁₆N₂O₃

SMILES:

O=C1NC(=O)N(C=C1C)C1CC(CC1)CO

InChI:

InChI=1/C11H16N2O3/c1-7-5-13(11(16)12-10(7)15)9-3-2-8(4-9)6-14/h5,8-9,14H,2-4,6H2,1H3,(H,12,15,16)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.0499 kcal/mol

Physical Properties
Molecular Weight: 224.26 g/mol	logS: -0.95195	SlogP: 0.603	Reactive groups: 0

Topological Properties
Globularity: 0.146838	Sterimol/B1: 2.01776	Sterimol/B2: 3.27718	Sterimol/B3: 3.6256
Sterimol/B4: 7.04791	Sterimol/L: 12.4649

Surface and Volume Properties
Accessible surface: 426.741	Positive charged surface: 296.295	Negative charged surface: 130.447	Volume: 211.875
Hydrophobic surface: 258.728	Hydrophilic surface: 168.013

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.