MMsINC Database Search


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MMsINC code: MMs03503000

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O=C1NC(C)C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C12H14N2O2/c1-8-11(15)14-10(12(16)13-8)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,13,16)(H,14,15)/t8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3884 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -2.2411	SlogP: 0.23217	Reactive groups: 0

Topological Properties
Globularity: 0.0603936	Sterimol/B1: 2.54076	Sterimol/B2: 3.32456	Sterimol/B3: 3.32944
Sterimol/B4: 5.42657	Sterimol/L: 13.2936

Surface and Volume Properties
Accessible surface: 419.368	Positive charged surface: 249.255	Negative charged surface: 170.113	Volume: 211.75
Hydrophobic surface: 285.791	Hydrophilic surface: 133.577

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