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MMsINC code: MMs02643961

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

OC1CCCN(C1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H16N2O3/c15-12-2-1-7-13(9-12)8-10-3-5-11(6-4-10)14(16)17/h3-6,12,15H,1-2,7-9H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3015 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -2.3964	SlogP: 1.8179	Reactive groups: 0

Topological Properties
Globularity: 0.104415	Sterimol/B1: 2.49297	Sterimol/B2: 3.65717	Sterimol/B3: 4.32313
Sterimol/B4: 4.4418	Sterimol/L: 14.2786

Surface and Volume Properties
Accessible surface: 450.525	Positive charged surface: 277.994	Negative charged surface: 172.531	Volume: 222.625
Hydrophobic surface: 311.366	Hydrophilic surface: 139.159

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02643962
PUBCHEM-ZINC00238635