MMsINC Database Search


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MMsINC code: MMs03275769

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1C)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6361 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -3.77724	SlogP: 3.03192	Reactive groups: 0

Topological Properties
Globularity: 0.0248354	Sterimol/B1: 2.55193	Sterimol/B2: 3.11682	Sterimol/B3: 4.89838
Sterimol/B4: 5.31323	Sterimol/L: 14.7107

Surface and Volume Properties
Accessible surface: 473.32	Positive charged surface: 279.406	Negative charged surface: 193.914	Volume: 228.375
Hydrophobic surface: 336.042	Hydrophilic surface: 137.278

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.