MMsINC Database Search


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MMsINC code: MMs03391225

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

O(C(=O)Cc1[nH]c(nc1)C1CC1)CC

InChI:

InChI=1/C10H14N2O2/c1-2-14-9(13)5-8-6-11-10(12-8)7-3-4-7/h6-7H,2-5H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2836 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -1.20622	SlogP: 1.39267	Reactive groups: 1

Topological Properties
Globularity: 0.0666497	Sterimol/B1: 2.47364	Sterimol/B2: 3.04447	Sterimol/B3: 3.29036
Sterimol/B4: 4.95004	Sterimol/L: 14.0557

Surface and Volume Properties
Accessible surface: 436.104	Positive charged surface: 317.45	Negative charged surface: 118.654	Volume: 197.125
Hydrophobic surface: 300.963	Hydrophilic surface: 135.141

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.