MMsINC Database Search


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MMsINC code: MMs00108420

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O=C(N(CC)CC)c1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C12H16N2O3/c1-4-13(5-2)12(15)10-6-7-11(14(16)17)9(3)8-10/h6-8H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2408 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -3.03014	SlogP: 2.38522	Reactive groups: 0

Topological Properties
Globularity: 0.061439	Sterimol/B1: 2.47259	Sterimol/B2: 3.56589	Sterimol/B3: 3.66167
Sterimol/B4: 5.45046	Sterimol/L: 13.7142

Surface and Volume Properties
Accessible surface: 443.511	Positive charged surface: 247.67	Negative charged surface: 195.842	Volume: 227.125
Hydrophobic surface: 301.285	Hydrophilic surface: 142.226

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.