MMsINC Database Search


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MMsINC code: MMs02339746

Type: Neutral
Formula: C₈H₁₂N₂O₂

SMILES:

O(N)Cc1ccccc1CON

InChI:

InChI=1/C8H12N2O2/c9-11-5-7-3-1-2-4-8(7)6-12-10/h1-4H,5-6,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1539 kcal/mol

Physical Properties
Molecular Weight: 168.196 g/mol	logS: -1.78912	SlogP: 1	Reactive groups: 0

Topological Properties
Globularity: 0.0295331	Sterimol/B1: 2.39439	Sterimol/B2: 2.42031	Sterimol/B3: 2.44593
Sterimol/B4: 6.65836	Sterimol/L: 11.9257

Surface and Volume Properties
Accessible surface: 385.133	Positive charged surface: 251.558	Negative charged surface: 133.575	Volume: 167.125
Hydrophobic surface: 220.492	Hydrophilic surface: 164.641

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.