MMsINC Database Search


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MMsINC code: MMs00820637

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)CN1CCCC1

InChI:

InChI=1/C11H14N2O2/c14-13(15)11-5-3-4-10(8-11)9-12-6-1-2-7-12/h3-5,8H,1-2,6-7,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0891 kcal/mol

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

Topological Properties
Globularity: 0.107732	Sterimol/B1: 2.53567	Sterimol/B2: 3.20643	Sterimol/B3: 3.84902
Sterimol/B4: 6.26235	Sterimol/L: 13.0892

Surface and Volume Properties
Accessible surface: 417.681	Positive charged surface: 253.987	Negative charged surface: 163.695	Volume: 200.75
Hydrophobic surface: 325.606	Hydrophilic surface: 92.075

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

MMs00820638
CHEMBRIDGE-ZINC04988212