MMsINC Database Search


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MMsINC code: MMs03235056

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)CCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2906 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -4.13199	SlogP: 3.1136	Reactive groups: 0

Topological Properties
Globularity: 0.0213438	Sterimol/B1: 2.62985	Sterimol/B2: 3.01548	Sterimol/B3: 3.65469
Sterimol/B4: 4.18328	Sterimol/L: 17.45

Surface and Volume Properties
Accessible surface: 474.523	Positive charged surface: 282.61	Negative charged surface: 191.913	Volume: 228.625
Hydrophobic surface: 329.165	Hydrophilic surface: 145.358

Pharmacophoric Properties
Hydrogen bond donors: 1	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.