MMsINC Database Search


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MMsINC code: MMs02886919

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

OC1CC(N(C)C1=O)c1cccnc1

InChI:

InChI=1/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0931 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -0.31495	SlogP: 0.4412	Reactive groups: 0

Topological Properties
Globularity: 0.179433	Sterimol/B1: 2.1333	Sterimol/B2: 2.76138	Sterimol/B3: 3.99763
Sterimol/B4: 6.11994	Sterimol/L: 11.4065

Surface and Volume Properties
Accessible surface: 382.96	Positive charged surface: 276.975	Negative charged surface: 105.984	Volume: 183.125
Hydrophobic surface: 277.596	Hydrophilic surface: 105.364

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.