MMsINC Database Search


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MMsINC code: MMs02168438

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

OCc1cc([N+](=O)[O-])ccc1N1CCCCC1

InChI:

InChI=1/C12H16N2O3/c15-9-10-8-11(14(16)17)4-5-12(10)13-6-2-1-3-7-13/h4-5,8,15H,1-3,6-7,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.735 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -2.62769	SlogP: 2.3438	Reactive groups: 0

Topological Properties
Globularity: 0.125201	Sterimol/B1: 2.51515	Sterimol/B2: 3.61566	Sterimol/B3: 3.62778
Sterimol/B4: 7.1883	Sterimol/L: 13.488

Surface and Volume Properties
Accessible surface: 440.557	Positive charged surface: 280.994	Negative charged surface: 159.563	Volume: 222.5
Hydrophobic surface: 293.917	Hydrophilic surface: 146.64

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.