MMsINC Database Search


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MMsINC code: MMs03272418

Type: Neutral
Formula: C₁₁H₁₆N₂O₃

SMILES:

OCC(C(=O)NNc1ccccc1)(CO)C

InChI:

InChI=1/C11H16N2O3/c1-11(7-14,8-15)10(16)13-12-9-5-3-2-4-6-9/h2-6,12,14-15H,7-8H2,1H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4594 kcal/mol

Physical Properties
Molecular Weight: 224.26 g/mol	logS: -0.83743	SlogP: 0.1206	Reactive groups: 0

Topological Properties
Globularity: 0.0891589	Sterimol/B1: 2.32661	Sterimol/B2: 3.19006	Sterimol/B3: 4.67568
Sterimol/B4: 5.81435	Sterimol/L: 14.3996

Surface and Volume Properties
Accessible surface: 451.926	Positive charged surface: 292.92	Negative charged surface: 159.006	Volume: 219.5
Hydrophobic surface: 298.528	Hydrophilic surface: 153.398

Pharmacophoric Properties
Hydrogen bond donors: 4	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.