MMsINC Database Search


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MMsINC code: MMs02427053

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O1N(C1c1cc([N+](=O)[O-])ccc1)C1CCCCC1

InChI:

InChI=1/C13H16N2O3/c16-15(17)12-8-4-5-10(9-12)13-14(18-13)11-6-2-1-3-7-11/h4-5,8-9,11,13H,1-3,6-7H2/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.757 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -3.56489	SlogP: 3.2688	Reactive groups: 1

Topological Properties
Globularity: 0.0576221	Sterimol/B1: 2.5075	Sterimol/B2: 3.05094	Sterimol/B3: 3.78002
Sterimol/B4: 6.26259	Sterimol/L: 15.2359

Surface and Volume Properties
Accessible surface: 471.958	Positive charged surface: 265.386	Negative charged surface: 206.572	Volume: 233.75
Hydrophobic surface: 380.267	Hydrophilic surface: 91.691

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.