MMsINC Database Search


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MMsINC code: MMs00042071

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

O(C(=O)N(C)C)c1cccnc1

InChI:

InChI=1/C8H10N2O2/c1-10(2)8(11)12-7-4-3-5-9-6-7/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9841 kcal/mol

Physical Properties
Molecular Weight: 166.18 g/mol	logS: -0.20813	SlogP: 1.142	Reactive groups: 0

Topological Properties
Globularity: 0.0947071	Sterimol/B1: 2.49639	Sterimol/B2: 2.56205	Sterimol/B3: 3.73324
Sterimol/B4: 4.52995	Sterimol/L: 12.1346

Surface and Volume Properties
Accessible surface: 372.343	Positive charged surface: 301.094	Negative charged surface: 71.2488	Volume: 162
Hydrophobic surface: 325.206	Hydrophilic surface: 47.137

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.