MMsINC Database Search


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MMsINC code: MMs02819536

Type: Neutral
Formula: C₉H₁₄N₂O₂

SMILES:

O(C(=O)Cn1c(cnc1C)C)CC

InChI:

InChI=1/C9H14N2O2/c1-4-13-9(12)6-11-7(2)5-10-8(11)3/h5H,4,6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4917 kcal/mol

Physical Properties
Molecular Weight: 182.223 g/mol	logS: -0.92417	SlogP: 1.32944	Reactive groups: 1

Topological Properties
Globularity: 0.0881038	Sterimol/B1: 3.00588	Sterimol/B2: 3.06237	Sterimol/B3: 4.37427
Sterimol/B4: 4.92554	Sterimol/L: 12.4843

Surface and Volume Properties
Accessible surface: 408.087	Positive charged surface: 295.374	Negative charged surface: 112.713	Volume: 186.875
Hydrophobic surface: 336.028	Hydrophilic surface: 72.059

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.