MMsINC Database Search


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MMsINC code: MMs02213891

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

O=[N+]([O-])c1ccccc1CN1CCCC1

InChI:

InChI=1/C11H14N2O2/c14-13(15)11-6-2-1-5-10(11)9-12-7-3-4-8-12/h1-2,5-6H,3-4,7-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0281 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -2.59894	SlogP: 2.457	Reactive groups: 0

Topological Properties
Globularity: 0.140254	Sterimol/B1: 2.45023	Sterimol/B2: 3.20762	Sterimol/B3: 3.7701
Sterimol/B4: 6.50579	Sterimol/L: 12.0813

Surface and Volume Properties
Accessible surface: 401.725	Positive charged surface: 255.256	Negative charged surface: 146.469	Volume: 200
Hydrophobic surface: 334.876	Hydrophilic surface: 66.849

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02213892
NCID-ZINC00277813