MMsINC Database Search


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MMsINC code: MMs03521172

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

[O-][N+]1(CCCC1c1ccc[n+]([O-])c1)C

InChI:

InChI=1/C10H14N2O2/c1-12(14)7-3-5-10(12)9-4-2-6-11(13)8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1855 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -1.21715	SlogP: 1.1948	Reactive groups: 0

Topological Properties
Globularity: 0.214009	Sterimol/B1: 2.31664	Sterimol/B2: 2.72455	Sterimol/B3: 4.8853
Sterimol/B4: 5.70616	Sterimol/L: 10.7909

Surface and Volume Properties
Accessible surface: 383.199	Positive charged surface: 239.939	Negative charged surface: 143.26	Volume: 189.125
Hydrophobic surface: 319.42	Hydrophilic surface: 63.779

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.