MMsINC Database Search


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MMsINC code: MMs03505177

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

O=C(NC(C(=O)N)C)c1ccccc1

InChI:

InChI=1/C10H12N2O2/c1-7(9(11)13)12-10(14)8-5-3-2-4-6-8/h2-7H,1H3,(H2,11,13)(H,12,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4556 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -2.13678	SlogP: 0.2902	Reactive groups: 0

Topological Properties
Globularity: 0.0519494	Sterimol/B1: 2.29268	Sterimol/B2: 2.76466	Sterimol/B3: 3.72465
Sterimol/B4: 4.86414	Sterimol/L: 13.0913

Surface and Volume Properties
Accessible surface: 403.015	Positive charged surface: 231.876	Negative charged surface: 171.138	Volume: 186.375
Hydrophobic surface: 247.198	Hydrophilic surface: 155.817

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.