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MMsINC code: MMs00800539

Type: Neutral
Formula: C₁₂H₁₈N₂O₃

SMILES:

O(CCN(CC)CC)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C12H18N2O3/c1-3-13(4-2)8-9-17-12-7-5-6-11(10-12)14(15)16/h5-7,10H,3-4,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2077 kcal/mol

Physical Properties
Molecular Weight: 238.287 g/mol	logS: -2.7778	SlogP: 2.3154	Reactive groups: 0

Topological Properties
Globularity: 0.0679159	Sterimol/B1: 2.6863	Sterimol/B2: 2.70076	Sterimol/B3: 4.211
Sterimol/B4: 6.23277	Sterimol/L: 14.1363

Surface and Volume Properties
Accessible surface: 479.129	Positive charged surface: 291.008	Negative charged surface: 188.12	Volume: 236.25
Hydrophobic surface: 349.851	Hydrophilic surface: 129.278

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

MMs00800540
CHEMBRIDGE-ZINC04843115