MMsINC Database Search


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MMsINC code: MMs00881870

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

o1nc(cc1C1CC1)C(=O)NC(C)C

InChI:

InChI=1/C10H14N2O2/c1-6(2)11-10(13)8-5-9(14-12-8)7-3-4-7/h5-7H,3-4H2,1-2H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3153 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -1.59959	SlogP: 1.6902	Reactive groups: 0

Topological Properties
Globularity: 0.0504681	Sterimol/B1: 2.36825	Sterimol/B2: 2.45111	Sterimol/B3: 3.67284
Sterimol/B4: 4.34543	Sterimol/L: 14.2478

Surface and Volume Properties
Accessible surface: 430.125	Positive charged surface: 270.52	Negative charged surface: 159.605	Volume: 195.75
Hydrophobic surface: 270.608	Hydrophilic surface: 159.517

Pharmacophoric Properties
Hydrogen bond donors: 1	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.