MMsINC Database Search


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MMsINC code: MMs00083818

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O=[N+]([O-])c1cc2c3CCCCc3n(c2cc1)C

InChI:

InChI=1/C13H14N2O2/c1-14-12-5-3-2-4-10(12)11-8-9(15(16)17)6-7-13(11)14/h6-8H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6715 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -3.44783	SlogP: 3.32444	Reactive groups: 0

Topological Properties
Globularity: 0.0406182	Sterimol/B1: 2.01503	Sterimol/B2: 2.89703	Sterimol/B3: 3.00905
Sterimol/B4: 7.50948	Sterimol/L: 13.2573

Surface and Volume Properties
Accessible surface: 427.688	Positive charged surface: 267.278	Negative charged surface: 154.849	Volume: 219.875
Hydrophobic surface: 341.741	Hydrophilic surface: 85.947

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.