MMsINC Database Search


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MMsINC code: MMs00881908

Type: Neutral
Formula: C₁₀H₁₆N₂O₂

SMILES:

o1nc(cc1CCC)C(=O)NC(C)C

InChI:

InChI=1/C10H16N2O2/c1-4-5-8-6-9(12-14-8)10(13)11-7(2)3/h6-7H,4-5H2,1-3H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5442 kcal/mol

Physical Properties
Molecular Weight: 196.25 g/mol	logS: -2.01508	SlogP: 1.76527	Reactive groups: 0

Topological Properties
Globularity: 0.0439704	Sterimol/B1: 2.7762	Sterimol/B2: 3.216	Sterimol/B3: 3.48315
Sterimol/B4: 3.76538	Sterimol/L: 15.0537

Surface and Volume Properties
Accessible surface: 443.199	Positive charged surface: 293.636	Negative charged surface: 149.563	Volume: 201.75
Hydrophobic surface: 304.037	Hydrophilic surface: 139.162

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.