MMsINC Database Search


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MMsINC code: MMs00310594

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

O=C(N1CCCC1)c1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C12H14N2O3/c1-9-8-10(4-5-11(9)14(16)17)12(15)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1516 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -2.9281	SlogP: 2.13922	Reactive groups: 0

Topological Properties
Globularity: 0.0472728	Sterimol/B1: 2.78378	Sterimol/B2: 3.00031	Sterimol/B3: 3.13569
Sterimol/B4: 5.58032	Sterimol/L: 13.4026

Surface and Volume Properties
Accessible surface: 437.289	Positive charged surface: 257.845	Negative charged surface: 179.444	Volume: 217.5
Hydrophobic surface: 327.484	Hydrophilic surface: 109.805

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.